MMsINC Database Search


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MMsINC code: MMs00338740

Type: Neutral
Formula: C₂₅H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)-c1oc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H17ClN2O/c26-20-13-7-12-19(16-20)21-14-15-22(29-21)25-27-23(17-8-3-1-4-9-17)24(28-25)18-10-5-2-6-11-18/h1-16H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5645 kcal/mol

Physical Properties
Molecular Weight: 396.877 g/mol	logS: -10.162	SlogP: 7.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0181127	Sterimol/B1: 2.51857	Sterimol/B2: 2.88819	Sterimol/B3: 3.22977
Sterimol/B4: 9.38808	Sterimol/L: 19.2876

Surface and Volume Properties
Accessible surface: 683.874	Positive charged surface: 345.582	Negative charged surface: 338.292	Volume: 379.25
Hydrophobic surface: 653.716	Hydrophilic surface: 30.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.