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PUBCHEM-ZINC04111614

 MMsINC code: MMs03092119
Type: Neutral
Formula: C25H26N6O3
SMILES:   O(C)c1ccccc1CN1NN=C2C1=NC(=NC2=O)C1CCN(CC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26N6O3/c1-16-7-9-18(10-8-16)25(33)30-13-11-17(12-14-30)22-26-23-21(24(32)27-22)28-29-31(23)15-19-5-3-4-6-20(19)34-2/h3-10,17,29H,11-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.522 g/mol  logS: -5.87247  SlogP: 2.83582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613811  Sterimol/B1: 2.53866  Sterimol/B2: 3.81093  Sterimol/B3: 4.4178
  Sterimol/B4: 9.25997  Sterimol/L: 19.2517 
 
 Surface and Volume Properties
  Accessible surface: 746.193  Positive charged surface: 492.238  Negative charged surface: 253.955  Volume: 432.25
  Hydrophobic surface: 571.571  Hydrophilic surface: 174.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.