MMsINC Database Search


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MMsINC code: MMs03141474

Type: Neutral
Formula: C₂₅H₁₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H18N2O/c28-21-16-15-17-9-7-8-14-20(17)22(21)25-26-23(18-10-3-1-4-11-18)24(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)=112.336 kcal/mol

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

Topological Properties
Globularity: 0.0321083	Sterimol/B1: 2.88779	Sterimol/B2: 2.91891	Sterimol/B3: 3.00348
Sterimol/B4: 8.7887	Sterimol/L: 15.864

Surface and Volume Properties
Accessible surface: 609.794	Positive charged surface: 336.637	Negative charged surface: 263.243	Volume: 360
Hydrophobic surface: 563.868	Hydrophilic surface: 45.926

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.