MMsINC Database Search


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

MMsINC code: MMs00607841

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccc(OC)cc2)ccc1N1CCCCC1

InChI:

InChI=1/C19H21ClN2O2/c1-24-16-8-5-14(6-9-16)19(23)21-15-7-10-18(17(20)13-15)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.339 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.8211	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0285992	Sterimol/B1: 3.4603	Sterimol/B2: 3.54501	Sterimol/B3: 4.26065
Sterimol/B4: 4.93609	Sterimol/L: 20.2841

Surface and Volume Properties
Accessible surface: 602	Positive charged surface: 390.012	Negative charged surface: 211.988	Volume: 330.375
Hydrophobic surface: 545.569	Hydrophilic surface: 56.431

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.