MMsINC Database Search


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

MMsINC code: MMs03032303

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂

SMILES:

Clc1cc(C(O)c2ccccc2)c(NC(=O)CN(CC)CC)cc1

InChI:

InChI=1/C19H23ClN2O2/c1-3-22(4-2)13-18(23)21-17-11-10-15(20)12-16(17)19(24)14-8-6-5-7-9-14/h5-12,19,24H,3-4,13H2,1-2H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.47 kcal/mol

Physical Properties
Molecular Weight: 346.858 g/mol	logS: -4.41249	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0811195	Sterimol/B1: 2.87826	Sterimol/B2: 3.15362	Sterimol/B3: 4.25811
Sterimol/B4: 8.93031	Sterimol/L: 14.1875

Surface and Volume Properties
Accessible surface: 598.382	Positive charged surface: 327.016	Negative charged surface: 271.366	Volume: 337.625
Hydrophobic surface: 492.513	Hydrophilic surface: 105.869

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

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

MMs03032304
PUBCHEM-ZINC03643765