MMsINC Database Search


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MMsINC code: MMs01958432

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

O(CC)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C20H14N2O2/c1-2-24-12-7-8-17-16(11-12)14-9-10-21-18-13-5-3-4-6-15(13)20(23)22(17)19(14)18/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2655 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.43981	SlogP: 4.2571	Reactive groups: 0

Topological Properties
Globularity: 0.00482773	Sterimol/B1: 2.37774	Sterimol/B2: 2.38142	Sterimol/B3: 4.52359
Sterimol/B4: 6.14526	Sterimol/L: 17.5646

Surface and Volume Properties
Accessible surface: 539.244	Positive charged surface: 315.475	Negative charged surface: 206.444	Volume: 296
Hydrophobic surface: 458.953	Hydrophilic surface: 80.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.