MMsINC Database Search


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

MMsINC code: MMs00127165

Type: Neutral
Formula: C₁₆H₁₅ClN₂O

SMILES:

Clc1ccccc1NC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C16H15ClN2O/c17-13-8-2-3-9-14(13)18-16(20)19-11-5-7-12-6-1-4-10-15(12)19/h1-4,6,8-10H,5,7,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1116 kcal/mol

Physical Properties
Molecular Weight: 286.762 g/mol	logS: -4.26599	SlogP: 4.32467	Reactive groups: 0

Topological Properties
Globularity: 0.0180074	Sterimol/B1: 2.81455	Sterimol/B2: 3.0518	Sterimol/B3: 3.12263
Sterimol/B4: 7.05849	Sterimol/L: 14.6186

Surface and Volume Properties
Accessible surface: 497.292	Positive charged surface: 273.974	Negative charged surface: 223.318	Volume: 266.5
Hydrophobic surface: 475.581	Hydrophilic surface: 21.711

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.