MMsINC Database Search


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

MMsINC code: MMs00115992

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C(C)C)ccc1C

InChI:

InChI=1/C15H19ClN2O2/c1-9(2)18-8-11(6-14(18)19)15(20)17-12-5-4-10(3)13(16)7-12/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2438 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -2.98997	SlogP: 2.84382	Reactive groups: 0

Topological Properties
Globularity: 0.0513611	Sterimol/B1: 3.03668	Sterimol/B2: 4.01701	Sterimol/B3: 4.24245
Sterimol/B4: 4.53549	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 545.382	Positive charged surface: 328.818	Negative charged surface: 216.564	Volume: 280.5
Hydrophobic surface: 441.006	Hydrophilic surface: 104.376

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.