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MMsINC code: MMs01641778

Type: Tautomer
Formula: C₂₅H₁₈N₂O₃

SMILES:

O(\C(=C/c1nccn1C(=O)c1ccccc1)\c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C25H18N2O3/c28-24(20-12-6-2-7-13-20)27-17-16-26-23(27)18-22(19-10-4-1-5-11-19)30-25(29)21-14-8-3-9-15-21/h1-18H/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.393 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -6.26751	SlogP: 4.9267	Reactive groups: 0

Topological Properties
Globularity: 0.0570751	Sterimol/B1: 2.5392	Sterimol/B2: 3.28314	Sterimol/B3: 3.99571
Sterimol/B4: 9.82122	Sterimol/L: 18.4415

Surface and Volume Properties
Accessible surface: 670.167	Positive charged surface: 376.298	Negative charged surface: 293.868	Volume: 379.25
Hydrophobic surface: 603.239	Hydrophilic surface: 66.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01641777
ENAMINE-ZINC05827878