MMsINC Database Search


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

MMsINC code: MMs00667550

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C23H17ClN2O2/c24-16-10-11-21-18(12-16)23(28,19-13-25-20-9-5-4-8-17(19)20)22(27)26(21)14-15-6-2-1-3-7-15/h1-13,25,28H,14H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3837 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -5.96083	SlogP: 5.1819	Reactive groups: 0

Topological Properties
Globularity: 0.20558	Sterimol/B1: 3.53255	Sterimol/B2: 4.30694	Sterimol/B3: 5.18495
Sterimol/B4: 8.01745	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 607.744	Positive charged surface: 289.5	Negative charged surface: 315.698	Volume: 358.125
Hydrophobic surface: 502.825	Hydrophilic surface: 104.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.