MMsINC Database Search


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

MMsINC code: MMs01233392

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H21ClN2O2/c20-15-8-2-5-11-18(15)24-14-19(23)21-16-9-3-4-10-17(16)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.084 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.84754	SlogP: 4.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0498762	Sterimol/B1: 2.55	Sterimol/B2: 3.29977	Sterimol/B3: 4.09508
Sterimol/B4: 9.10142	Sterimol/L: 16.2041

Surface and Volume Properties
Accessible surface: 612.769	Positive charged surface: 371.462	Negative charged surface: 241.306	Volume: 328.5
Hydrophobic surface: 566.147	Hydrophilic surface: 46.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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.