MMsINC Database Search


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

MMsINC code: MMs01683843

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1ccc(cc1)CNc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H15ClN2/c1-12-10-17(20-16-5-3-2-4-15(12)16)19-11-13-6-8-14(18)9-7-13/h2-10H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7316 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -5.05725	SlogP: 5.07512	Reactive groups: 0

Topological Properties
Globularity: 0.0505334	Sterimol/B1: 2.16654	Sterimol/B2: 3.6164	Sterimol/B3: 3.62114
Sterimol/B4: 7.42049	Sterimol/L: 17.4662

Surface and Volume Properties
Accessible surface: 526.85	Positive charged surface: 269.409	Negative charged surface: 252.131	Volume: 276
Hydrophobic surface: 475.548	Hydrophilic surface: 51.302

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.