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CHEMDIV-ZINC06798570

 MMsINC code: MMs01026911
Type: Neutral
Formula: C19H23N5O4
SMILES:   O(C)c1ccc(cc1)-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCCCOCC
InChI:   InChI=1/C19H23N5O4/c1-3-28-10-4-9-20-18(25)12-23-19(26)17-11-16(22-24(17)13-21-23)14-5-7-15(27-2)8-6-14/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=92.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.83686  SlogP: 1.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022704  Sterimol/B1: 3.23505  Sterimol/B2: 3.31934  Sterimol/B3: 3.86316
  Sterimol/B4: 6.44206  Sterimol/L: 25.1106 
 
 Surface and Volume Properties
  Accessible surface: 708.752  Positive charged surface: 508.883  Negative charged surface: 199.87  Volume: 362.875
  Hydrophobic surface: 513.705  Hydrophilic surface: 195.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.