MMsINC Database Search


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MMsINC code: MMs02226397

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1cc(N2c3c(C4=C(C2O)C(=O)NC=C4)cccc3)ccc1OC

InChI:

InChI=1/C20H18N2O4/c1-25-16-8-7-12(11-17(16)26-2)22-15-6-4-3-5-13(15)14-9-10-21-19(23)18(14)20(22)24/h3-11,20,24H,1-2H3,(H,21,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.069 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.15648	SlogP: 2.571	Reactive groups: 0

Topological Properties
Globularity: 0.218958	Sterimol/B1: 3.53388	Sterimol/B2: 4.63783	Sterimol/B3: 6.27217
Sterimol/B4: 6.57852	Sterimol/L: 15.7153

Surface and Volume Properties
Accessible surface: 581.068	Positive charged surface: 386.666	Negative charged surface: 194.401	Volume: 323.125
Hydrophobic surface: 456.359	Hydrophilic surface: 124.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.