MMsINC Database Search


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

MMsINC code: MMs00063571

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)c(cc1)C

InChI:

InChI=1/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9713 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.80669	SlogP: 3.76812	Reactive groups: 0

Topological Properties
Globularity: 0.0401618	Sterimol/B1: 1.969	Sterimol/B2: 3.43035	Sterimol/B3: 3.74386
Sterimol/B4: 8.0556	Sterimol/L: 17.5311

Surface and Volume Properties
Accessible surface: 588.543	Positive charged surface: 372.876	Negative charged surface: 215.668	Volume: 320.5
Hydrophobic surface: 535.353	Hydrophilic surface: 53.19

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.