MMsINC Database Search


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

MMsINC code: MMs03202350

Type: Neutral
Formula: C₁₄H₁₇ClN₂

SMILES:

Clc1cc(ccc1)-c1n(cnc1)CC(C)(C)C

InChI:

InChI=1/C14H17ClN2/c1-14(2,3)9-17-10-16-8-13(17)11-5-4-6-12(15)7-11/h4-8,10H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9923 kcal/mol

Physical Properties
Molecular Weight: 248.757 g/mol	logS: -3.9451	SlogP: 4.516	Reactive groups: 0

Topological Properties
Globularity: 0.0911832	Sterimol/B1: 2.29073	Sterimol/B2: 4.77332	Sterimol/B3: 4.87227
Sterimol/B4: 5.56088	Sterimol/L: 12.4735

Surface and Volume Properties
Accessible surface: 460.201	Positive charged surface: 254.808	Negative charged surface: 205.393	Volume: 247.75
Hydrophobic surface: 380.719	Hydrophilic surface: 79.482

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.