MMsINC Database Search


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

MMsINC code: MMs00160354

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C16H21ClN2O2/c1-11(2)18-15(20)12-7-9-19(10-8-12)16(21)13-3-5-14(17)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3975 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.29516	SlogP: 2.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0641306	Sterimol/B1: 2.53758	Sterimol/B2: 3.50249	Sterimol/B3: 3.82242
Sterimol/B4: 6.01488	Sterimol/L: 17.5658

Surface and Volume Properties
Accessible surface: 564.806	Positive charged surface: 340.557	Negative charged surface: 224.25	Volume: 296.5
Hydrophobic surface: 459.578	Hydrophilic surface: 105.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.