MMsINC Database Search


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MMsINC code: MMs00433436

Type: Neutral
Formula: C₂₀H₁₉N₃O₆

SMILES:

O(C(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc([N+](=O)[O-])cc1)C
C

InChI:

InChI=1/C20H19N3O6/c1-2-29-18(24)13-21-20(26)17(22-19(25)15-6-4-3-5-7-15)12-14-8-10-16(11-9-14)23(27)28/h3-12H,2,13H2,1H3,(H,21,26)(H,22,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.296 kcal/mol

Physical Properties
Molecular Weight: 397.387 g/mol	logS: -5.56846	SlogP: 2.045	Reactive groups: 1

Topological Properties
Globularity: 0.062267	Sterimol/B1: 1.99577	Sterimol/B2: 3.4763	Sterimol/B3: 3.55882
Sterimol/B4: 12.4876	Sterimol/L: 16.9545

Surface and Volume Properties
Accessible surface: 686.649	Positive charged surface: 377.801	Negative charged surface: 308.848	Volume: 360.625
Hydrophobic surface: 490.989	Hydrophilic surface: 195.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.