MMsINC Database Search


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MMsINC code: MMs01142814

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)N(CCC)CCC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H24ClN3O/c1-3-13-25(14-4-2)22(27)21-16-20(17-9-6-5-7-10-17)24-26(21)19-12-8-11-18(23)15-19/h5-12,15-16H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.591 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -5.91928	SlogP: 5.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0640866	Sterimol/B1: 2.4298	Sterimol/B2: 3.90425	Sterimol/B3: 5.01548
Sterimol/B4: 9.70345	Sterimol/L: 16.1353

Surface and Volume Properties
Accessible surface: 654.239	Positive charged surface: 363.017	Negative charged surface: 291.222	Volume: 376
Hydrophobic surface: 582.457	Hydrophilic surface: 71.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.