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VITASM-ZINC04739846

 MMsINC code: MMs03963178
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C\1N(C2CCCC2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N)cccc2
InChI:   InChI=1/C20H20N4O4/c21-17(25)11-23-10-12(14-7-3-4-8-16(14)23)9-15-18(26)22-20(28)24(19(15)27)13-5-1-2-6-13/h3-4,7-10,13H,1-2,5-6,11H2,(H2,21,25)(H,22,26,28)/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.1235  SlogP: 1.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229021  Sterimol/B1: 2.63997  Sterimol/B2: 2.792  Sterimol/B3: 5.75287
  Sterimol/B4: 7.9451  Sterimol/L: 13.5883 
 
 Surface and Volume Properties
  Accessible surface: 592.062  Positive charged surface: 366.459  Negative charged surface: 221.379  Volume: 342.75
  Hydrophobic surface: 364.804  Hydrophilic surface: 227.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.