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ENAMINE-ZINC01129107

 MMsINC code: MMs01238460
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CCn1c2c(nc1C1CC(=O)N(C1)c1ccccc1)cccc2)c1ccccc1C
InChI:   InChI=1/C26H25N3O2/c1-19-9-5-8-14-24(19)31-16-15-28-23-13-7-6-12-22(23)27-26(28)20-17-25(30)29(18-20)21-10-3-2-4-11-21/h2-14,20H,15-18H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.36639  SlogP: 5.21062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15414  Sterimol/B1: 2.4128  Sterimol/B2: 3.44213  Sterimol/B3: 6.66883
  Sterimol/B4: 10.7866  Sterimol/L: 16.2245 
 
 Surface and Volume Properties
  Accessible surface: 717.357  Positive charged surface: 426.14  Negative charged surface: 291.217  Volume: 412
  Hydrophobic surface: 665.743  Hydrophilic surface: 51.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.