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MMsINC code: MMs01163169

Type: Neutral
Formula: C₂₂H₂₇ClN₄O₂

SMILES:

Clc1ccc(OCC(=O)N2Cc3c(nc(nc3N3CCC(CC3)C)C)CC2)cc1

InChI:

InChI=1/C22H27ClN4O2/c1-15-7-10-26(11-8-15)22-19-13-27(12-9-20(19)24-16(2)25-22)21(28)14-29-18-5-3-17(23)4-6-18/h3-6,15H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8209 kcal/mol

Physical Properties
Molecular Weight: 414.937 g/mol	logS: -4.74401	SlogP: 3.90479	Reactive groups: 0

Topological Properties
Globularity: 0.0498237	Sterimol/B1: 2.39653	Sterimol/B2: 2.57253	Sterimol/B3: 4.87646
Sterimol/B4: 10.0823	Sterimol/L: 20.1493

Surface and Volume Properties
Accessible surface: 709.874	Positive charged surface: 460.984	Negative charged surface: 248.89	Volume: 394.375
Hydrophobic surface: 611.253	Hydrophilic surface: 98.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.