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ENAMINE-ZINC06787312

 MMsINC code: MMs01697196
Type: Neutral
Formula: C26H22N2O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C26H22N2O/c29-26(28-23-16-8-12-18-9-4-5-13-20(18)23)22-17-25(19-10-2-1-3-11-19)27-24-15-7-6-14-21(22)24/h1-7,9-11,13-15,17,23H,8,12,16H2,(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.475 g/mol  logS: -7.18349  SlogP: 5.80467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100027  Sterimol/B1: 2.45333  Sterimol/B2: 4.2111  Sterimol/B3: 4.66935
  Sterimol/B4: 10.8362  Sterimol/L: 16.0396 
 
 Surface and Volume Properties
  Accessible surface: 662.073  Positive charged surface: 366.618  Negative charged surface: 284.384  Volume: 378.375
  Hydrophobic surface: 620.397  Hydrophilic surface: 41.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.