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PUBCHEM-ZINC06486999

 MMsINC code: MMs03761824
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(Nc1cc2c(CCNC2C(C)C)cc1)c1cc2c(cc(cc2)C(N)=N)cc1
InChI:   InChI=1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=109.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -6.34075  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338069  Sterimol/B1: 2.33073  Sterimol/B2: 3.4945  Sterimol/B3: 3.62254
  Sterimol/B4: 8.11057  Sterimol/L: 20.7775 
 
 Surface and Volume Properties
  Accessible surface: 666.905  Positive charged surface: 419.596  Negative charged surface: 236.967  Volume: 385.75
  Hydrophobic surface: 468.481  Hydrophilic surface: 198.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03761825
PUBCHEM-ZINC06486999