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ENAMINE-ZINC03355881

 MMsINC code: MMs01392632
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CC(=O)Nc1c(n(nc1C)-c1ccc(cc1)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-18-9-13-23(14-10-18)29-20(3)26(19(2)28-29)27-25(30)17-31-24-15-11-22(12-16-24)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=152.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.11268  SlogP: 5.48206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319127  Sterimol/B1: 2.54827  Sterimol/B2: 3.75977  Sterimol/B3: 4.30222
  Sterimol/B4: 7.81839  Sterimol/L: 24.5693 
 
 Surface and Volume Properties
  Accessible surface: 741.688  Positive charged surface: 410.919  Negative charged surface: 319.427  Volume: 413.875
  Hydrophobic surface: 677.459  Hydrophilic surface: 64.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.