MMsINC Database Search


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MMsINC code: MMs01072662

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccccc1C

InChI:

InChI=1/C20H18N2O2/c1-14-7-3-5-9-16(14)20(23)22-21-13-18-17-10-6-4-8-15(17)11-12-19(18)24-2/h3-13H,1-2H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.94033	SlogP: 3.92072	Reactive groups: 0

Topological Properties
Globularity: 0.00454383	Sterimol/B1: 2.1316	Sterimol/B2: 2.61809	Sterimol/B3: 3.7153
Sterimol/B4: 7.30805	Sterimol/L: 17.146

Surface and Volume Properties
Accessible surface: 578.646	Positive charged surface: 358.901	Negative charged surface: 208.675	Volume: 315.125
Hydrophobic surface: 523.329	Hydrophilic surface: 55.317

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.