MMsINC Database Search


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MMsINC code: MMs02991382

Type: Neutral
Formula: C₂₃H₁₈N₂O

SMILES:

o1c2c(nc1-c1ccc(\N=C\C=C\c3ccccc3)cc1)c(ccc2)C

InChI:

InChI=1/C23H18N2O/c1-17-7-5-11-21-22(17)25-23(26-21)19-12-14-20(15-13-19)24-16-6-10-18-8-3-2-4-9-18/h2-16H,1H3/b10-6+,24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6847 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -7.29158	SlogP: 6.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0100909	Sterimol/B1: 2.0436	Sterimol/B2: 2.5652	Sterimol/B3: 3.35516
Sterimol/B4: 7.05789	Sterimol/L: 22.2518

Surface and Volume Properties
Accessible surface: 651.101	Positive charged surface: 365.948	Negative charged surface: 285.153	Volume: 342.875
Hydrophobic surface: 597.479	Hydrophilic surface: 53.622

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.