MMsINC Database Search


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MMsINC code: MMs01079768

Type: Neutral
Formula: C₂₅H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc3c(cc1)cccc3)cc(\N=C\c1cccc(C)c1O)cc2

InChI:

InChI=1/C25H18N2O2/c1-16-5-4-8-20(24(16)28)15-26-21-11-12-23-22(14-21)27-25(29-23)19-10-9-17-6-2-3-7-18(17)13-19/h2-15,28H,1H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.516 kcal/mol

Physical Properties
Molecular Weight: 378.431 g/mol	logS: -8.30169	SlogP: 6.41262	Reactive groups: 0

Topological Properties
Globularity: 0.0135709	Sterimol/B1: 2.27598	Sterimol/B2: 2.52116	Sterimol/B3: 3.90673
Sterimol/B4: 6.87794	Sterimol/L: 22.2374

Surface and Volume Properties
Accessible surface: 667.666	Positive charged surface: 385.558	Negative charged surface: 272.42	Volume: 369.375
Hydrophobic surface: 587.481	Hydrophilic surface: 80.185

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

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Ions/Tautomers related molecules: no related molecules available.