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MMsINC code: MMs01169352

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCN2CCCC2)-c2ccccc2)ccc1

InChI:

InChI=1/C22H23ClN4O/c23-18-9-6-10-19(15-18)27-21(16-20(25-27)17-7-2-1-3-8-17)22(28)24-11-14-26-12-4-5-13-26/h1-3,6-10,15-16H,4-5,11-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6065 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -5.41758	SlogP: 4.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0300238	Sterimol/B1: 2.78451	Sterimol/B2: 3.25648	Sterimol/B3: 3.94778
Sterimol/B4: 11.9083	Sterimol/L: 18.1043

Surface and Volume Properties
Accessible surface: 689.873	Positive charged surface: 412.528	Negative charged surface: 277.346	Volume: 380.625
Hydrophobic surface: 639.774	Hydrophilic surface: 50.099

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

MMs01169353
COMGENEX-ZINC04923113