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PUBCHEM-ZINC06536359

 MMsINC code: MMs03787244
Type: Neutral
Formula: C24H30N6O
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\CCCN)/N)-c1ccc(cc1)/C(=N\CCCN)/N
InChI:   InChI=1/C24H30N6O/c25-13-1-15-29-23(27)19-7-3-17(4-8-19)21-11-12-22(31-21)18-5-9-20(10-6-18)24(28)30-16-2-14-26/h3-12H,1-2,13-16,25-26H2,(H2,27,29)(H2,28,30)

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Potential Energy
Epot(MMFF94)=87.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -6.25393  SlogP: 2.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121206  Sterimol/B1: 3.3246  Sterimol/B2: 3.35795  Sterimol/B3: 3.80915
  Sterimol/B4: 5.53124  Sterimol/L: 27.9997 
 
 Surface and Volume Properties
  Accessible surface: 799.8  Positive charged surface: 561.417  Negative charged surface: 238.383  Volume: 424.75
  Hydrophobic surface: 551.493  Hydrophilic surface: 248.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03787245
PUBCHEM-ZINC06536359