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MMsINC code: MMs00363323

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1ccccc1CNC(=O)\C=C(/NNC(=O)c1cccc(C)c1O)\C

InChI:

InChI=1/C20H23N3O4/c1-13-7-6-9-16(19(13)25)20(26)23-22-14(2)11-18(24)21-12-15-8-4-5-10-17(15)27-3/h4-11,22,25H,12H2,1-3H3,(H,21,24)(H,23,26)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.942 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.5964	SlogP: 2.43022	Reactive groups: 0

Topological Properties
Globularity: 0.046588	Sterimol/B1: 2.21674	Sterimol/B2: 4.30568	Sterimol/B3: 4.69622
Sterimol/B4: 7.4005	Sterimol/L: 20.5097

Surface and Volume Properties
Accessible surface: 670.146	Positive charged surface: 434.343	Negative charged surface: 235.803	Volume: 357.375
Hydrophobic surface: 544.471	Hydrophilic surface: 125.675

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00363324
ASINEX-ZINC04713791