MMsINC Database Search


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MMsINC code: MMs01578999

Type: Neutral
Formula: C₂₄H₁₈N₂O

SMILES:

O=C(\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H18N2O/c27-23(19-10-4-1-5-11-19)17-16-21-18-26(22-14-8-3-9-15-22)25-24(21)20-12-6-2-7-13-20/h1-18H/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.961 kcal/mol

Physical Properties
Molecular Weight: 350.421 g/mol	logS: -6.5126	SlogP: 5.4354	Reactive groups: 1

Topological Properties
Globularity: 0.0116023	Sterimol/B1: 2.55162	Sterimol/B2: 2.76881	Sterimol/B3: 2.77397
Sterimol/B4: 12.4808	Sterimol/L: 16.6786

Surface and Volume Properties
Accessible surface: 647.06	Positive charged surface: 306.827	Negative charged surface: 340.233	Volume: 357.125
Hydrophobic surface: 582.344	Hydrophilic surface: 64.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.