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NIH-ZINC03958705

 MMsINC code: MMs02526268
Type: Neutral
Formula: C27H28N8O
SMILES:   O=C(N1CCN(CC1)c1ncccc1)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C27H28N8O/c36-26(34-16-12-32(13-17-34)24-8-3-4-9-28-24)23-20-31-25(22-7-2-1-6-21(22)23)33-14-18-35(19-15-33)27-29-10-5-11-30-27/h1-11,20H,12-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.576 g/mol  logS: -4.58233  SlogP: 2.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707713  Sterimol/B1: 2.17802  Sterimol/B2: 2.60222  Sterimol/B3: 6.45784
  Sterimol/B4: 8.98935  Sterimol/L: 22.5438 
 
 Surface and Volume Properties
  Accessible surface: 780.515  Positive charged surface: 596.311  Negative charged surface: 176.576  Volume: 459.75
  Hydrophobic surface: 685.106  Hydrophilic surface: 95.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.