MMsINC Database Search


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MMsINC code: MMs02995859

Type: Neutral
Formula: C₂₆H₁₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1c2nccc(c2ccc1)-c1ccccc1

InChI:

InChI=1/C26H18N2O/c29-25-14-13-19-9-4-5-10-20(19)23(25)17-28-24-12-6-11-22-21(15-16-27-26(22)24)18-7-2-1-3-8-18/h1-17,29H/b28-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.11 kcal/mol

Physical Properties
Molecular Weight: 374.443 g/mol	logS: -7.84047	SlogP: 6.5112	Reactive groups: 0

Topological Properties
Globularity: 0.0321371	Sterimol/B1: 3.26247	Sterimol/B2: 3.69111	Sterimol/B3: 4.02663
Sterimol/B4: 5.81492	Sterimol/L: 19.5467

Surface and Volume Properties
Accessible surface: 643.056	Positive charged surface: 372.587	Negative charged surface: 252.825	Volume: 371.25
Hydrophobic surface: 580.378	Hydrophilic surface: 62.678

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.