MMsINC Database Search


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MMsINC code: MMs01271533

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C20H15ClN2O/c21-16-10-11-19-18(13-16)23-20(24-19)22-17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0919 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -6.77417	SlogP: 5.81557	Reactive groups: 0

Topological Properties
Globularity: 0.0845732	Sterimol/B1: 2.18625	Sterimol/B2: 2.32649	Sterimol/B3: 5.03728
Sterimol/B4: 8.66128	Sterimol/L: 16.2773

Surface and Volume Properties
Accessible surface: 570.636	Positive charged surface: 283.239	Negative charged surface: 287.397	Volume: 312.875
Hydrophobic surface: 528.108	Hydrophilic surface: 42.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.