MMsINC Database Search


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MMsINC code: MMs00810131

Type: Ionized
Formula: C₂₂H₂₃ClN₃O₂+

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H22ClN3O2/c23-19-7-3-1-6-17(19)21-15-18(16-5-2-4-8-20(16)25-21)22(27)24-9-10-26-11-13-28-14-12-26/h1-8,15H,9-14H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.26 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.414	SlogP: 2.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0488783	Sterimol/B1: 2.4327	Sterimol/B2: 4.18313	Sterimol/B3: 4.33374
Sterimol/B4: 10.6025	Sterimol/L: 16.9802

Surface and Volume Properties
Accessible surface: 674.479	Positive charged surface: 428.954	Negative charged surface: 239.223	Volume: 380.5
Hydrophobic surface: 582.283	Hydrophilic surface: 92.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00810130
CHEMBRIDGE-ZINC04904243