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PUBCHEM-ZINC02365184

 MMsINC code: MMs02885699
Type: Neutral
Formula: C25H28N6O2
SMILES:   O1CCN(CC1)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCCC)c2N)cccc4)cc1
InChI:   InChI=1/C25H28N6O2/c1-2-3-12-27-25(32)21-22-24(29-20-7-5-4-6-19(20)28-22)31(23(21)26)18-10-8-17(9-11-18)30-13-15-33-16-14-30/h4-11H,2-3,12-16,26H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.539 g/mol  logS: -5.81163  SlogP: 3.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382891  Sterimol/B1: 2.18301  Sterimol/B2: 2.24713  Sterimol/B3: 5.4196
  Sterimol/B4: 11.8136  Sterimol/L: 20.6457 
 
 Surface and Volume Properties
  Accessible surface: 772.095  Positive charged surface: 543.363  Negative charged surface: 228.733  Volume: 430
  Hydrophobic surface: 595.482  Hydrophilic surface: 176.613
 
 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.