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MMsINC code: MMs01028741

Type: Neutral
Formula: C₂₃H₂₂ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCCCCC1

InChI:

InChI=1/C23H22ClN3O/c24-17-9-7-8-16(14-17)21-19-15-28-20-11-4-3-10-18(20)22(19)26-23(25-21)27-12-5-1-2-6-13-27/h3-4,7-11,14H,1-2,5-6,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.976 kcal/mol

Physical Properties
Molecular Weight: 391.902 g/mol	logS: -7.47024	SlogP: 6.0032	Reactive groups: 0

Topological Properties
Globularity: 0.059728	Sterimol/B1: 2.4345	Sterimol/B2: 3.0845	Sterimol/B3: 4.11699
Sterimol/B4: 12.9137	Sterimol/L: 14.1059

Surface and Volume Properties
Accessible surface: 632.294	Positive charged surface: 376.75	Negative charged surface: 247.975	Volume: 371.75
Hydrophobic surface: 583.283	Hydrophilic surface: 49.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.