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ASINEX-ZINC04129749

 MMsINC code: MMs00306950
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cc(OCC)cc2)c1cccnc1
InChI:   InChI=1/C25H26N4O2/c1-3-5-15-31-20-10-8-18(9-11-20)24-22-16-21(30-4-2)12-13-23(22)27-25(29-28-24)19-7-6-14-26-17-19/h6-14,16-17H,3-5,15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.09201  SlogP: 5.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581162  Sterimol/B1: 3.0485  Sterimol/B2: 4.59132  Sterimol/B3: 4.81022
  Sterimol/B4: 10.4836  Sterimol/L: 20.2118 
 
 Surface and Volume Properties
  Accessible surface: 759.395  Positive charged surface: 532.964  Negative charged surface: 226.43  Volume: 414.75
  Hydrophobic surface: 638.297  Hydrophilic surface: 121.098
 
 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.