MMsINC Database Search


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

MMsINC code: MMs03202349

Type: Neutral
Formula: C₁₄H₁₇ClN₂

SMILES:

Clc1ccc(cc1)-c1n(cnc1)CC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8808 kcal/mol

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

Topological Properties
Globularity: 0.0887583	Sterimol/B1: 2.30494	Sterimol/B2: 4.33897	Sterimol/B3: 4.77976
Sterimol/B4: 4.86679	Sterimol/L: 13.402

Surface and Volume Properties
Accessible surface: 465.262	Positive charged surface: 256.104	Negative charged surface: 209.158	Volume: 245.75
Hydrophobic surface: 385.47	Hydrophilic surface: 79.792

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.