MMsINC Database Search


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MMsINC code: MMs02111933

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1cc2n(OCc3ccccc3)c(nc2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8614 kcal/mol

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

Topological Properties
Globularity: 0.0261585	Sterimol/B1: 2.60216	Sterimol/B2: 2.97228	Sterimol/B3: 4.56366
Sterimol/B4: 9.1657	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 569.121	Positive charged surface: 263.423	Negative charged surface: 305.698	Volume: 319.125
Hydrophobic surface: 538.511	Hydrophilic surface: 30.61

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.