MMsINC Database Search


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MMsINC code: MMs01532643

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(O\N=C(/N)\Cc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H18N2O3/c1-24-17-10-5-9-16(12-17)20(23)25-22-19(21)13-15-8-4-7-14-6-2-3-11-18(14)15/h2-12H,13H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.359 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.91796	SlogP: 3.52007	Reactive groups: 0

Topological Properties
Globularity: 0.116679	Sterimol/B1: 3.30152	Sterimol/B2: 4.82972	Sterimol/B3: 5.23178
Sterimol/B4: 7.32268	Sterimol/L: 15.0639

Surface and Volume Properties
Accessible surface: 594.396	Positive charged surface: 373.039	Negative charged surface: 215.677	Volume: 323.625
Hydrophobic surface: 495.617	Hydrophilic surface: 98.779

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.