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CHEMBRIDGE-ZINC01167894

MMsINC code: MMs00678480

Type: Neutral
Formula: C₂₃H₂₅BrN₂O₄

SMILES:

Brc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H25BrN2O4/c1-25(2)13-4-14-26-20(15-5-9-17(24)10-6-15)19(22(28)23(26)29)21(27)16-7-11-18(30-3)12-8-16/h5-12,20,28H,4,13-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 473.367 g/mol	logS: -5.10303	SlogP: 4.0832	Reactive groups: 1

Topological Properties
Globularity: 0.146854	Sterimol/B1: 3.80063	Sterimol/B2: 4.84757	Sterimol/B3: 5.03622
Sterimol/B4: 7.85268	Sterimol/L: 18.0499

Surface and Volume Properties
Accessible surface: 715.393	Positive charged surface: 453.172	Negative charged surface: 262.221	Volume: 416.625
Hydrophobic surface: 596.308	Hydrophilic surface: 119.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00678487 CHEMBRIDGE-ZINC01167894	MMs00678484 CHEMBRIDGE-ZINC01167894	MMs00678486 CHEMBRIDGE-ZINC01167894
MMs00678482 CHEMBRIDGE-ZINC01167894	MMs00678485 CHEMBRIDGE-ZINC01167894	MMs00678481 CHEMBRIDGE-ZINC01167894
MMs00678483 CHEMBRIDGE-ZINC01167894