MMsINC Database Search


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MMsINC code: MMs00782959

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C1N(CCc2ccccc2)C(=Nc2c1cccc2)\C=C\c1ccccc1C

InChI:

InChI=1/C25H22N2O/c1-19-9-5-6-12-21(19)15-16-24-26-23-14-8-7-13-22(23)25(28)27(24)18-17-20-10-3-2-4-11-20/h2-16H,17-18H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0527 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.66247	SlogP: 5.43689	Reactive groups: 0

Topological Properties
Globularity: 0.0225865	Sterimol/B1: 2.52148	Sterimol/B2: 2.80638	Sterimol/B3: 3.04463
Sterimol/B4: 12.1721	Sterimol/L: 15.7538

Surface and Volume Properties
Accessible surface: 650.727	Positive charged surface: 353.841	Negative charged surface: 296.886	Volume: 374.75
Hydrophobic surface: 609.781	Hydrophilic surface: 40.946

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.