MMsINC Database Search


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MMsINC code: MMs01063132

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.346 kcal/mol

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

Topological Properties
Globularity: 0.00903301	Sterimol/B1: 2.52462	Sterimol/B2: 2.64986	Sterimol/B3: 3.93734
Sterimol/B4: 4.69015	Sterimol/L: 18.4927

Surface and Volume Properties
Accessible surface: 548.106	Positive charged surface: 293.642	Negative charged surface: 237.811	Volume: 292.375
Hydrophobic surface: 491.195	Hydrophilic surface: 56.911

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.