MMsINC Database Search


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MMsINC code: MMs02693867

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1c2c(cccc2)c(cc1)\C=N\NC(=O)c1ccccc1C

InChI:

InChI=1/C20H18N2O2/c1-14-7-3-4-8-16(14)20(23)22-21-13-15-11-12-19(24-2)18-10-6-5-9-17(15)18/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)=139.082 kcal/mol

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

Topological Properties
Globularity: 0.0052049	Sterimol/B1: 2.25107	Sterimol/B2: 2.63245	Sterimol/B3: 3.51118
Sterimol/B4: 6.64268	Sterimol/L: 18.7404

Surface and Volume Properties
Accessible surface: 573.613	Positive charged surface: 360.751	Negative charged surface: 203.213	Volume: 314
Hydrophobic surface: 515.822	Hydrophilic surface: 57.791

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.