MMsINC Database Search


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MMsINC code: MMs02800031

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(=O)C1CC1)Cc1cccnc1)cc(cc2C)C

InChI:

InChI=1/C22H22ClN3O/c1-14-8-15(2)20-18(9-14)10-19(21(23)25-20)13-26(22(27)17-5-6-17)12-16-4-3-7-24-11-16/h3-4,7-11,17H,5-6,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9453 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -4.51212	SlogP: 5.37164	Reactive groups: 0

Topological Properties
Globularity: 0.183098	Sterimol/B1: 2.30011	Sterimol/B2: 4.55628	Sterimol/B3: 5.31021
Sterimol/B4: 8.00275	Sterimol/L: 16.6018

Surface and Volume Properties
Accessible surface: 638.791	Positive charged surface: 384.508	Negative charged surface: 251.371	Volume: 370
Hydrophobic surface: 548.274	Hydrophilic surface: 90.517

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: 1

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Ions/Tautomers related molecules: no related molecules available.