MMsINC Database Search


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

MMsINC code: MMs02217001

Type: Neutral
Formula: C₁₄H₁₄ClN

SMILES:

Clc1ccc(NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H14ClN/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(15)7-9-14/h2-9,16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8061 kcal/mol

Physical Properties
Molecular Weight: 231.726 g/mol	logS: -4.15745	SlogP: 4.52692	Reactive groups: 0

Topological Properties
Globularity: 0.0657125	Sterimol/B1: 3.44008	Sterimol/B2: 3.61662	Sterimol/B3: 3.61902
Sterimol/B4: 3.91864	Sterimol/L: 16.4309

Surface and Volume Properties
Accessible surface: 476.211	Positive charged surface: 244.913	Negative charged surface: 231.298	Volume: 235.75
Hydrophobic surface: 457.644	Hydrophilic surface: 18.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.