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VITASM-ZINC04739656

 MMsINC code: MMs03963091
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(CC(=O)N\N=C/c1c2c(n(c1)CC(OC)=O)cccc2)c1c2ncccc2ccc1
InChI:   InChI=1/C23H20N4O4/c1-30-22(29)14-27-13-17(18-8-2-3-9-19(18)27)12-25-26-21(28)15-31-20-10-4-6-16-7-5-11-24-23(16)20/h2-13H,14-15H2,1H3,(H,26,28)/b25-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -4.79559  SlogP: 3.158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230056  Sterimol/B1: 2.49506  Sterimol/B2: 2.62505  Sterimol/B3: 4.18063
  Sterimol/B4: 10.1762  Sterimol/L: 19.9547 
 
 Surface and Volume Properties
  Accessible surface: 704.228  Positive charged surface: 442.592  Negative charged surface: 251.619  Volume: 390.125
  Hydrophobic surface: 555.513  Hydrophilic surface: 148.715
 
 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.