MMsINC Database Search


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MMsINC code: MMs02609362

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(-n2ncc(c2)-c2ccccc2NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C23H18ClN3O/c24-19-10-12-20(13-11-19)27-16-18(15-25-27)21-8-4-5-9-22(21)26-23(28)14-17-6-2-1-3-7-17/h1-13,15-16H,14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.377 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.73092	SlogP: 5.37387	Reactive groups: 0

Topological Properties
Globularity: 0.0453094	Sterimol/B1: 3.43389	Sterimol/B2: 3.46002	Sterimol/B3: 3.84525
Sterimol/B4: 8.40173	Sterimol/L: 20.4706

Surface and Volume Properties
Accessible surface: 673.407	Positive charged surface: 337.544	Negative charged surface: 335.864	Volume: 371.125
Hydrophobic surface: 621.727	Hydrophilic surface: 51.68

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

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Ions/Tautomers related molecules: no related molecules available.