MMsINC Database Search


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MMsINC code: MMs01032416

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(OC)c(OC)cc2)-c2c1cccc2

InChI:

InChI=1/C20H19N3O4/c1-25-17-8-7-14(9-18(17)26-2)22-19(24)11-23-20-13(10-21-23)12-27-16-6-4-3-5-15(16)20/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.402 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.38008	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.122742	Sterimol/B1: 2.13556	Sterimol/B2: 2.67873	Sterimol/B3: 5.95918
Sterimol/B4: 7.66222	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 620.298	Positive charged surface: 453.938	Negative charged surface: 166.36	Volume: 340
Hydrophobic surface: 516.969	Hydrophilic surface: 103.329

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.