MMsINC Database Search


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

MMsINC code: MMs01344214

Type: Tautomer
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ccccc1CC

InChI:

InChI=1/C24H19ClN2O2/c1-2-16-9-3-7-13-21(16)26-15-19-17-10-4-5-11-18(17)23(28)27(24(19)29)22-14-8-6-12-20(22)25/h3-15,26H,2H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.776 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -7.04153	SlogP: 5.54237	Reactive groups: 0

Topological Properties
Globularity: 0.0873553	Sterimol/B1: 2.64773	Sterimol/B2: 5.61024	Sterimol/B3: 5.91823
Sterimol/B4: 6.34027	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 633.976	Positive charged surface: 306.906	Negative charged surface: 327.07	Volume: 375.5
Hydrophobic surface: 565.069	Hydrophilic surface: 68.907

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01344213
ENAMINE-ZINC03273814