MMsINC Database Search


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

MMsINC code: MMs01457756

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C(NC1=O)(CC)c1ccccc1

InChI:

InChI=1/C18H17ClN2O2/c1-2-18(14-9-4-3-5-10-14)16(22)21(17(23)20-18)12-13-8-6-7-11-15(13)19/h3-11H,2,12H2,1H3,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6692 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.83356	SlogP: 4.2752	Reactive groups: 0

Topological Properties
Globularity: 0.177953	Sterimol/B1: 2.0909	Sterimol/B2: 3.87774	Sterimol/B3: 4.69852
Sterimol/B4: 9.00362	Sterimol/L: 12.3704

Surface and Volume Properties
Accessible surface: 529.75	Positive charged surface: 281.548	Negative charged surface: 248.202	Volume: 307.625
Hydrophobic surface: 442.351	Hydrophilic surface: 87.399

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.