MMsINC Database Search


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

MMsINC code: MMs00130278

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H22ClN3O/c1-14-6-5-9-18(15(14)2)22-10-12-23(13-11-22)19(24)21-17-8-4-3-7-16(17)20/h3-9H,10-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.622 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -4.56147	SlogP: 4.31094	Reactive groups: 0

Topological Properties
Globularity: 0.073282	Sterimol/B1: 3.60697	Sterimol/B2: 4.08683	Sterimol/B3: 4.32643
Sterimol/B4: 5.15321	Sterimol/L: 18.3912

Surface and Volume Properties
Accessible surface: 595.397	Positive charged surface: 359.232	Negative charged surface: 236.165	Volume: 333.25
Hydrophobic surface: 558.602	Hydrophilic surface: 36.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.