MMsINC Database Search


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

MMsINC code: MMs00627266

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1ccccc1CNC(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C16H16ClNO/c1-12-6-8-13(9-7-12)10-16(19)18-11-14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2239 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.56859	SlogP: 3.77369	Reactive groups: 0

Topological Properties
Globularity: 0.0361576	Sterimol/B1: 2.68189	Sterimol/B2: 3.58379	Sterimol/B3: 3.96307
Sterimol/B4: 4.73665	Sterimol/L: 17.3652

Surface and Volume Properties
Accessible surface: 529.039	Positive charged surface: 290.419	Negative charged surface: 238.62	Volume: 269
Hydrophobic surface: 486.585	Hydrophilic surface: 42.454

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.