MMsINC Database Search


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MMsINC code: MMs02111851

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)COn1c2c(nc1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3451 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -7.01922	SlogP: 5.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0164783	Sterimol/B1: 2.48324	Sterimol/B2: 2.65063	Sterimol/B3: 2.89677
Sterimol/B4: 10.301	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 566.37	Positive charged surface: 258.625	Negative charged surface: 307.745	Volume: 315.5
Hydrophobic surface: 530.857	Hydrophilic surface: 35.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.