MMsINC Database Search


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MMsINC code: MMs02720445

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCc2cc(ccc2)C(=O)NCc2[nH]c3c(c2)cccc3)cc1

InChI:

InChI=1/C23H19ClN2O2/c24-19-8-10-21(11-9-19)28-15-16-4-3-6-18(12-16)23(27)25-14-20-13-17-5-1-2-7-22(17)26-20/h1-13,26H,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4531 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -6.2943	SlogP: 5.8631	Reactive groups: 0

Topological Properties
Globularity: 0.0441276	Sterimol/B1: 3.4177	Sterimol/B2: 3.71488	Sterimol/B3: 4.21914
Sterimol/B4: 4.32657	Sterimol/L: 23.4282

Surface and Volume Properties
Accessible surface: 700.647	Positive charged surface: 355.565	Negative charged surface: 339.239	Volume: 370.5
Hydrophobic surface: 616.686	Hydrophilic surface: 83.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.