MMsINC Database Search


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MMsINC code: MMs00536682

Type: Neutral
Formula: C₂₅H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.786 kcal/mol

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

Topological Properties
Globularity: 0.0302736	Sterimol/B1: 3.36885	Sterimol/B2: 3.53264	Sterimol/B3: 3.92316
Sterimol/B4: 6.29243	Sterimol/L: 19.8913

Surface and Volume Properties
Accessible surface: 660.938	Positive charged surface: 375.285	Negative charged surface: 276.373	Volume: 369.375
Hydrophobic surface: 580.305	Hydrophilic surface: 80.633

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.