MMsINC Database Search


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MMsINC code: MMs00887516

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(cc1)COc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.036 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.83844	SlogP: 5.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0344808	Sterimol/B1: 3.54135	Sterimol/B2: 3.61749	Sterimol/B3: 3.74543
Sterimol/B4: 4.53714	Sterimol/L: 23.5831

Surface and Volume Properties
Accessible surface: 684.151	Positive charged surface: 345.134	Negative charged surface: 327.946	Volume: 363.25
Hydrophobic surface: 618.121	Hydrophilic surface: 66.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.