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PUBCHEM-ZINC06522128

 MMsINC code: MMs03780516
Type: Neutral
Formula: C25H26N4O
SMILES:   o1c(-c2ccc(cc2)/C(=N\CC=C)/N)c(cc1-c1ccc(cc1)/C(=N\CC=C)/N)C
InChI:   InChI=1/C25H26N4O/c1-4-14-28-24(26)20-10-6-18(7-11-20)22-16-17(3)23(30-22)19-8-12-21(13-9-19)25(27)29-15-5-2/h4-13,16H,1-2,14-15H2,3H3,(H2,26,28)(H2,27,29)

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Potential Energy
Epot(MMFF94)=104.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.6206  SlogP: 4.70462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155135  Sterimol/B1: 2.12363  Sterimol/B2: 2.292  Sterimol/B3: 3.96873
  Sterimol/B4: 9.64684  Sterimol/L: 24.3492 
 
 Surface and Volume Properties
  Accessible surface: 762.359  Positive charged surface: 465.011  Negative charged surface: 297.348  Volume: 413.875
  Hydrophobic surface: 522.089  Hydrophilic surface: 240.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.