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MMsINC code: MMs00210668

Type: Neutral
Formula: C₂₀H₂₅BrN₂O₃

SMILES:

Brc1cc(CN2CCN(CC2)Cc2ccc(OC)cc2OC)c(O)cc1

InChI:

InChI=1/C20H25BrN2O3/c1-25-18-5-3-15(20(12-18)26-2)13-22-7-9-23(10-8-22)14-16-11-17(21)4-6-19(16)24/h3-6,11-12,24H,7-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.007 kcal/mol

Physical Properties
Molecular Weight: 421.335 g/mol	logS: -3.90016	SlogP: 4.0225	Reactive groups: 0

Topological Properties
Globularity: 0.109389	Sterimol/B1: 2.71615	Sterimol/B2: 3.72809	Sterimol/B3: 5.6637
Sterimol/B4: 6.33607	Sterimol/L: 18.583

Surface and Volume Properties
Accessible surface: 656.145	Positive charged surface: 449.415	Negative charged surface: 206.73	Volume: 371.375
Hydrophobic surface: 597.044	Hydrophilic surface: 59.101

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

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

MMs00210669
ASINEX-ZINC00893553