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MMsINC code: MMs00194880

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1ccccc1-c1ccccc1

InChI:

InChI=1/C21H17ClN2O2/c22-18-12-10-16(11-13-18)14-23-24-21(25)15-26-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-14H,15H2,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.413 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -6.77564	SlogP: 4.5361	Reactive groups: 0

Topological Properties
Globularity: 0.015894	Sterimol/B1: 2.56052	Sterimol/B2: 3.10776	Sterimol/B3: 3.12619
Sterimol/B4: 9.5626	Sterimol/L: 19.2077

Surface and Volume Properties
Accessible surface: 654.613	Positive charged surface: 341.666	Negative charged surface: 308.16	Volume: 346.375
Hydrophobic surface: 575.267	Hydrophilic surface: 79.346

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.