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ENAMINE-ZINC06580584

 MMsINC code: MMs01676728
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C25H28N4O2/c1-19-22(20(2)29(26-19)21-9-5-4-6-10-21)13-14-25(30)28-17-15-27(16-18-28)23-11-7-8-12-24(23)31-3/h4-14H,15-18H2,1-3H3/b14-13+

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Potential Energy
Epot(MMFF94)=189.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.6325  SlogP: 3.85974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742297  Sterimol/B1: 2.22887  Sterimol/B2: 3.14674  Sterimol/B3: 5.96411
  Sterimol/B4: 8.25904  Sterimol/L: 21.2478 
 
 Surface and Volume Properties
  Accessible surface: 736.998  Positive charged surface: 492.716  Negative charged surface: 244.282  Volume: 419.25
  Hydrophobic surface: 670.843  Hydrophilic surface: 66.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.