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NIH-ZINC04035311

 MMsINC code: MMs02527733
Type: Neutral
Formula: C26H27N9O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C26H27N9O/c36-24(33-13-17-35(18-14-33)26-29-9-4-10-30-26)22-19-31-23(21-6-2-1-5-20(21)22)32-11-15-34(16-12-32)25-27-7-3-8-28-25/h1-10,19H,11-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.564 g/mol  logS: -5.03381  SlogP: 2.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712702  Sterimol/B1: 2.20626  Sterimol/B2: 2.6154  Sterimol/B3: 6.3681
  Sterimol/B4: 9.97405  Sterimol/L: 21.8659 
 
 Surface and Volume Properties
  Accessible surface: 775.465  Positive charged surface: 617.188  Negative charged surface: 150.649  Volume: 453.875
  Hydrophobic surface: 671.274  Hydrophilic surface: 104.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.