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ENAMINE-ZINC05902224

 MMsINC code: MMs01644967
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C(C)C)c1ccccc1\C=C(\C(=O)NCc1ccccc1)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H25N3O2/c1-18(2)31-24-15-9-6-12-20(24)16-21(25-28-22-13-7-8-14-23(22)29-25)26(30)27-17-19-10-4-3-5-11-19/h3-16,18H,17H2,1-2H3,(H,27,30)(H,28,29)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.53854  SlogP: 5.4735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843182  Sterimol/B1: 2.27665  Sterimol/B2: 2.49588  Sterimol/B3: 5.37303
  Sterimol/B4: 9.45961  Sterimol/L: 18.4557 
 
 Surface and Volume Properties
  Accessible surface: 722.606  Positive charged surface: 438.882  Negative charged surface: 283.725  Volume: 410.125
  Hydrophobic surface: 610.806  Hydrophilic surface: 111.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.