MMsINC Database Search


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MMsINC code: MMs03545615

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

Oc1ccccc1-c1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H14N2O/c23-18-13-7-5-11-16(18)20-21-17-12-6-4-10-15(17)19(22-20)14-8-2-1-3-9-14/h1-13,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0953 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.85331	SlogP: 4.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0290368	Sterimol/B1: 2.66314	Sterimol/B2: 2.90278	Sterimol/B3: 2.91659
Sterimol/B4: 9.31174	Sterimol/L: 14.3471

Surface and Volume Properties
Accessible surface: 540.481	Positive charged surface: 289.983	Negative charged surface: 236.683	Volume: 292.875
Hydrophobic surface: 475.41	Hydrophilic surface: 65.071

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.