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IBS-ZINC02362657

 MMsINC code: MMs01843683
Type: Neutral
Formula: C25H33N5O
SMILES:   O=C(NCCCCCC)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C25H33N5O/c1-2-3-4-10-16-27-25(31)21-22-24(29-20-14-9-8-13-19(20)28-22)30(23(21)26)17-15-18-11-6-5-7-12-18/h8-9,11,13-14H,2-7,10,12,15-17,26H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -6.76667  SlogP: 5.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053258  Sterimol/B1: 2.27402  Sterimol/B2: 4.2017  Sterimol/B3: 6.29283
  Sterimol/B4: 10.7866  Sterimol/L: 21.2376 
 
 Surface and Volume Properties
  Accessible surface: 787.548  Positive charged surface: 562.713  Negative charged surface: 224.834  Volume: 433.125
  Hydrophobic surface: 629.608  Hydrophilic surface: 157.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.