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PUBCHEM-ZINC06636055

 MMsINC code: MMs03832328
Type: Neutral
Formula: C25H26N4O2
SMILES:   Oc1n(c2c(cc(cc2)C)c1N=NC(=O)c1cc(nc2c1cc(cc2)C)C)CCCC
InChI:   InChI=1/C25H26N4O2/c1-5-6-11-29-22-10-8-16(3)13-20(22)23(25(29)31)27-28-24(30)19-14-17(4)26-21-9-7-15(2)12-18(19)21/h7-10,12-14,31H,5-6,11H2,1-4H3/b28-27+

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Potential Energy
Epot(MMFF94)=112.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.63622  SlogP: 6.81096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319482  Sterimol/B1: 2.0596  Sterimol/B2: 2.60948  Sterimol/B3: 4.73885
  Sterimol/B4: 10.942  Sterimol/L: 17.8976 
 
 Surface and Volume Properties
  Accessible surface: 748.146  Positive charged surface: 455.787  Negative charged surface: 281.086  Volume: 413
  Hydrophobic surface: 645.218  Hydrophilic surface: 102.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.