MMsINC Database Search


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MMsINC code: MMs02702133

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5372 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -5.82129	SlogP: 4.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0157398	Sterimol/B1: 2.60494	Sterimol/B2: 2.81747	Sterimol/B3: 4.3637
Sterimol/B4: 5.57725	Sterimol/L: 16.6375

Surface and Volume Properties
Accessible surface: 542.709	Positive charged surface: 286.882	Negative charged surface: 238.898	Volume: 291.125
Hydrophobic surface: 487.698	Hydrophilic surface: 55.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.