MMsINC Database Search


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

MMsINC code: MMs00427863

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCC)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0733 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -2.86453	SlogP: 2.52752	Reactive groups: 0

Topological Properties
Globularity: 0.0191131	Sterimol/B1: 2.56836	Sterimol/B2: 3.47515	Sterimol/B3: 3.66676
Sterimol/B4: 4.81456	Sterimol/L: 18.3378

Surface and Volume Properties
Accessible surface: 542.495	Positive charged surface: 331.155	Negative charged surface: 211.339	Volume: 280
Hydrophobic surface: 446.448	Hydrophilic surface: 96.047

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.