MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02111859

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)COn1c2c(nc1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6863 kcal/mol

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

Topological Properties
Globularity: 0.01649	Sterimol/B1: 2.43742	Sterimol/B2: 2.4577	Sterimol/B3: 2.90103
Sterimol/B4: 10.9987	Sterimol/L: 14.6127

Surface and Volume Properties
Accessible surface: 565.5	Positive charged surface: 258.094	Negative charged surface: 307.406	Volume: 316.375
Hydrophobic surface: 529.987	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.