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ASINEX-ZINC04848517

 MMsINC code: MMs00378897
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)Nc1ccccc1
InChI:   InChI=1/C25H27N5O/c1-3-4-15-23-28-22-16-21(29-25(31)27-20-13-9-6-10-14-20)18(2)26-24(22)30(23)17-19-11-7-5-8-12-19/h5-14,16H,3-4,15,17H2,1-2H3,(H2,27,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.85047  SlogP: 6.04099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053244  Sterimol/B1: 2.15999  Sterimol/B2: 3.28864  Sterimol/B3: 4.81918
  Sterimol/B4: 11.288  Sterimol/L: 18.5185 
 
 Surface and Volume Properties
  Accessible surface: 737.199  Positive charged surface: 480.741  Negative charged surface: 256.458  Volume: 416.375
  Hydrophobic surface: 629.001  Hydrophilic surface: 108.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.