MMsINC Database Search


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

MMsINC code: MMs00159402

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)CCC1CCCC1

InChI:

InChI=1/C19H25ClN2O2/c20-17-7-3-6-16(14-17)19(24)22-12-10-21(11-13-22)18(23)9-8-15-4-1-2-5-15/h3,6-7,14-15H,1-2,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6304 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -5.05792	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0518179	Sterimol/B1: 2.48099	Sterimol/B2: 2.82779	Sterimol/B3: 4.96934
Sterimol/B4: 7.73989	Sterimol/L: 18.2342

Surface and Volume Properties
Accessible surface: 620.96	Positive charged surface: 411.568	Negative charged surface: 209.392	Volume: 339
Hydrophobic surface: 557.342	Hydrophilic surface: 63.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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.