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ENAMINE-ZINC06086218

 MMsINC code: MMs01655096
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(Nc1cc(ccc1C)C)C(NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-15-16-19(2)24(17-18)28-26(29)25(21-10-4-3-5-11-21)27-23-14-8-12-20-9-6-7-13-22(20)23/h3-7,9-11,13,15-17,23,25,27H,8,12,14H2,1-2H3,(H,28,29)/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.42496  SlogP: 5.84141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126719  Sterimol/B1: 2.63331  Sterimol/B2: 3.49943  Sterimol/B3: 6.79046
  Sterimol/B4: 9.17012  Sterimol/L: 16.5746 
 
 Surface and Volume Properties
  Accessible surface: 678.491  Positive charged surface: 419.711  Negative charged surface: 258.78  Volume: 400.375
  Hydrophobic surface: 653.56  Hydrophilic surface: 24.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.