MMsINC Database Search


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

MMsINC code: MMs02111863

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1ccccc1-c1nc2c(n1OCc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5194 kcal/mol

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

Topological Properties
Globularity: 0.0670017	Sterimol/B1: 3.3904	Sterimol/B2: 3.82131	Sterimol/B3: 4.07942
Sterimol/B4: 9.02195	Sterimol/L: 14.4953

Surface and Volume Properties
Accessible surface: 567.986	Positive charged surface: 280.101	Negative charged surface: 287.886	Volume: 318.875
Hydrophobic surface: 541.54	Hydrophilic surface: 26.446

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.