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MMsINC code: MMs01789222

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO

InChI:

InChI=1/C20H16ClN3O2/c21-13-5-3-4-12(10-13)18-19-15(14-6-1-2-7-16(14)23-19)11-17(24-18)20(26)22-8-9-25/h1-7,10-11,23,25H,8-9H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1996 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.4893	SlogP: 3.7586	Reactive groups: 0

Topological Properties
Globularity: 0.0238486	Sterimol/B1: 2.42228	Sterimol/B2: 2.60337	Sterimol/B3: 3.63362
Sterimol/B4: 10.3737	Sterimol/L: 16.4432

Surface and Volume Properties
Accessible surface: 620.083	Positive charged surface: 320.638	Negative charged surface: 283.962	Volume: 332.625
Hydrophobic surface: 505.46	Hydrophilic surface: 114.623

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.