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OTAVA-ZINC05030563

 MMsINC code: MMs02587898
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCc1ccccc1)c1c2nc3c(nc2n(CCCC)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-2-3-16-29-22(25)20(21-23(29)28-19-14-8-7-13-18(19)27-21)24(30)26-15-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14H,2-3,9,12,15-16,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -5.80002  SlogP: 4.59577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097815  Sterimol/B1: 2.24179  Sterimol/B2: 2.37217  Sterimol/B3: 6.88857
  Sterimol/B4: 12.0223  Sterimol/L: 17.5843 
 
 Surface and Volume Properties
  Accessible surface: 748.967  Positive charged surface: 486.035  Negative charged surface: 262.932  Volume: 404.875
  Hydrophobic surface: 598.378  Hydrophilic surface: 150.589
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.