MMsINC Database Search


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

MMsINC code: MMs03321378

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H17ClN2O2/c18-15-8-6-14(7-9-15)12-20-17(22)16(21)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.581 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.26724	SlogP: 2.58147	Reactive groups: 0

Topological Properties
Globularity: 0.0508432	Sterimol/B1: 3.21936	Sterimol/B2: 3.61902	Sterimol/B3: 3.62167
Sterimol/B4: 5.30028	Sterimol/L: 20.1027

Surface and Volume Properties
Accessible surface: 601.98	Positive charged surface: 319.006	Negative charged surface: 282.974	Volume: 299.875
Hydrophobic surface: 491.946	Hydrophilic surface: 110.034

Pharmacophoric Properties
Hydrogen bond donors: 2	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.