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CHEMDIV-ZINC06803177

 MMsINC code: MMs01030319
Type: Neutral
Formula: C23H26N6O2
SMILES:   O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(=O)NCc1ncccc1)CCC(C)C
InChI:   InChI=1/C23H26N6O2/c1-16(2)12-14-28-22(31)18-8-3-4-9-19(18)29-20(26-27-23(28)29)10-11-21(30)25-15-17-7-5-6-13-24-17/h3-9,13,16H,10-12,14-15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -4.66493  SlogP: 3.18397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834668  Sterimol/B1: 3.81618  Sterimol/B2: 4.35843  Sterimol/B3: 5.43405
  Sterimol/B4: 7.21979  Sterimol/L: 20.0067 
 
 Surface and Volume Properties
  Accessible surface: 726.162  Positive charged surface: 466.851  Negative charged surface: 259.311  Volume: 404.125
  Hydrophobic surface: 549.019  Hydrophilic surface: 177.143
 
 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.