MMsINC Database Search


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MMsINC code: MMs01040941

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1Cc2c(n(nc2C(=O)Nc2ccc(OC)cc2OC)C)-c2c1cccc2

InChI:

InChI=1/C20H19N3O4/c1-23-19-13-6-4-5-7-16(13)27-11-14(19)18(22-23)20(24)21-15-9-8-12(25-2)10-17(15)26-3/h4-10H,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.552 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.50656	SlogP: 3.8746	Reactive groups: 0

Topological Properties
Globularity: 0.025475	Sterimol/B1: 2.19267	Sterimol/B2: 2.96658	Sterimol/B3: 4.19488
Sterimol/B4: 7.30091	Sterimol/L: 18.9718

Surface and Volume Properties
Accessible surface: 620.206	Positive charged surface: 455.657	Negative charged surface: 164.55	Volume: 338.25
Hydrophobic surface: 520.05	Hydrophilic surface: 100.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.