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CHEMBLOCK-ZINC04576444

MMsINC code: MMs00558278

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23ClN2O3/c1-24(2)12-7-13-25-19(16-10-6-11-17(23)14-16)18(21(27)22(25)28)20(26)15-8-4-3-5-9-15/h3-6,8-11,14,19,27H,7,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.69655	SlogP: 3.9655	Reactive groups: 1

Topological Properties
Globularity: 0.136803	Sterimol/B1: 4.23853	Sterimol/B2: 4.55745	Sterimol/B3: 5.03101
Sterimol/B4: 6.40659	Sterimol/L: 17.0007

Surface and Volume Properties
Accessible surface: 653.226	Positive charged surface: 398.222	Negative charged surface: 255.003	Volume: 379
Hydrophobic surface: 544.475	Hydrophilic surface: 108.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00558283 CHEMBLOCK-ZINC04576444	MMs00558284 CHEMBLOCK-ZINC04576444	MMs00558285 CHEMBLOCK-ZINC04576444
MMs00558280 CHEMBLOCK-ZINC04576444	MMs00558282 CHEMBLOCK-ZINC04576444	MMs00558279 CHEMBLOCK-ZINC04576444
MMs00558281 CHEMBLOCK-ZINC04576444