MMsINC Database Search


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MMsINC code: MMs00063872

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1C(C)C

InChI:

InChI=1/C20H18N2O3/c1-11(2)19-17(18(24)13-9-8-12(23)10-16(13)25-19)20-21-14-6-4-5-7-15(14)22(20)3/h4-11,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8653 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.75256	SlogP: 4.2805	Reactive groups: 1

Topological Properties
Globularity: 0.083843	Sterimol/B1: 2.27369	Sterimol/B2: 2.78348	Sterimol/B3: 5.06093
Sterimol/B4: 7.48106	Sterimol/L: 16.4554

Surface and Volume Properties
Accessible surface: 569.053	Positive charged surface: 353.01	Negative charged surface: 216.042	Volume: 316.5
Hydrophobic surface: 444.4	Hydrophilic surface: 124.653

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.