MMsINC Database Search


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

MMsINC code: MMs01522149

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C17H19ClN2O3/c18-14-8-4-1-5-11(14)9-19-15(21)10-20-16(22)12-6-2-3-7-13(12)17(20)23/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,21)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6002 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.96381	SlogP: 2.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0445221	Sterimol/B1: 2.81378	Sterimol/B2: 3.11111	Sterimol/B3: 3.67936
Sterimol/B4: 5.79953	Sterimol/L: 17.3508

Surface and Volume Properties
Accessible surface: 570.312	Positive charged surface: 334.972	Negative charged surface: 235.34	Volume: 303
Hydrophobic surface: 460.514	Hydrophilic surface: 109.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.