MMsINC Database Search


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MMsINC code: MMs00775497

Type: Neutral
Formula: C₂₅H₂₀N₂O

SMILES:

O=C(\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H20N2O/c1-19-12-14-20(15-13-19)24(28)17-16-22-18-27(23-10-6-3-7-11-23)26-25(22)21-8-4-2-5-9-21/h2-18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.465 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -6.98652	SlogP: 5.74382	Reactive groups: 1

Topological Properties
Globularity: 0.0107519	Sterimol/B1: 2.675	Sterimol/B2: 2.87639	Sterimol/B3: 6.57314
Sterimol/B4: 8.61837	Sterimol/L: 17.2355

Surface and Volume Properties
Accessible surface: 680.368	Positive charged surface: 331.238	Negative charged surface: 349.13	Volume: 373.125
Hydrophobic surface: 617.428	Hydrophilic surface: 62.94

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.