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ASINEX-ZINC04129748

 MMsINC code: MMs00306949
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cc(OCC)cc2)c1ccncc1
InChI:   InChI=1/C25H26N4O2/c1-3-5-16-31-20-8-6-18(7-9-20)24-22-17-21(30-4-2)10-11-23(22)27-25(29-28-24)19-12-14-26-15-13-19/h6-15,17H,3-5,16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.001 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: 0.063291  Sterimol/B1: 3.49622  Sterimol/B2: 4.87275  Sterimol/B3: 4.89404
  Sterimol/B4: 10.3112  Sterimol/L: 19.7691 
 
 Surface and Volume Properties
  Accessible surface: 758.535  Positive charged surface: 535.22  Negative charged surface: 223.315  Volume: 412.875
  Hydrophobic surface: 636.832  Hydrophilic surface: 121.703
 
 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.