MMsINC Database Search


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MMsINC code: MMs01169868

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CCCCC2)-c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C22H22ClN3O2/c1-28-19-10-5-7-16(13-19)20-15-21(22(27)25-11-3-2-4-12-25)26(24-20)18-9-6-8-17(23)14-18/h5-10,13-15H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.954 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -5.66585	SlogP: 4.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0431477	Sterimol/B1: 3.2057	Sterimol/B2: 3.79823	Sterimol/B3: 5.55988
Sterimol/B4: 7.41248	Sterimol/L: 17.0097

Surface and Volume Properties
Accessible surface: 653.884	Positive charged surface: 393.018	Negative charged surface: 260.866	Volume: 372.125
Hydrophobic surface: 604.072	Hydrophilic surface: 49.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.