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MMsINC code: MMs01043897

Type: Neutral
Formula: C₂₃H₂₉ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)NCCCN2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C23H29ClN2O2/c24-21-7-9-22(10-8-21)28-18-23(27)25-13-4-14-26-15-11-20(12-16-26)17-19-5-2-1-3-6-19/h1-3,5-10,20H,4,11-18H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6842 kcal/mol

Physical Properties
Molecular Weight: 400.95 g/mol	logS: -5.21331	SlogP: 4.17977	Reactive groups: 0

Topological Properties
Globularity: 0.0242747	Sterimol/B1: 2.56353	Sterimol/B2: 2.66228	Sterimol/B3: 4.45712
Sterimol/B4: 8.25981	Sterimol/L: 23.3654

Surface and Volume Properties
Accessible surface: 735.814	Positive charged surface: 467.738	Negative charged surface: 268.076	Volume: 401.625
Hydrophobic surface: 674.291	Hydrophilic surface: 61.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01043898
CHEMDIV-ZINC06821006