MMsINC Database Search


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

MMsINC code: MMs01069140

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc2c1CC(CC2)C

InChI:

InChI=1/C16H17ClN2O2/c1-10-2-7-14-13(8-10)15(19-21-14)16(20)18-9-11-3-5-12(17)6-4-11/h3-6,10H,2,7-9H2,1H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.211 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.4365	SlogP: 3.64914	Reactive groups: 0

Topological Properties
Globularity: 0.0487738	Sterimol/B1: 2.38064	Sterimol/B2: 3.62101	Sterimol/B3: 3.68337
Sterimol/B4: 5.98374	Sterimol/L: 17.9743

Surface and Volume Properties
Accessible surface: 549.008	Positive charged surface: 315.437	Negative charged surface: 233.572	Volume: 283.25
Hydrophobic surface: 450.302	Hydrophilic surface: 98.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.