MMsINC Database Search


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MMsINC code: MMs00529752

Type: Neutral
Formula: C₂₅H₁₈N₂O

SMILES:

Oc1c2c(ccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C25H18N2O/c28-24-20-14-8-7-9-17(20)15-16-21(24)25-26-22(18-10-3-1-4-11-18)23(27-25)19-12-5-2-6-13-19/h1-16,28H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.328 kcal/mol

Physical Properties
Molecular Weight: 362.432 g/mol	logS: -8.98105	SlogP: 6.2695	Reactive groups: 0

Topological Properties
Globularity: 0.0226147	Sterimol/B1: 2.85587	Sterimol/B2: 2.88355	Sterimol/B3: 3.28303
Sterimol/B4: 9.07323	Sterimol/L: 17.3348

Surface and Volume Properties
Accessible surface: 627.896	Positive charged surface: 345.09	Negative charged surface: 271.702	Volume: 358.625
Hydrophobic surface: 580.479	Hydrophilic surface: 47.417

Pharmacophoric Properties
Hydrogen bond donors: 3	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.