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ENAMINE-ZINC03410220

 MMsINC code: MMs01425209
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(N(C(C(=O)Nc1ccc(cc1)C)C)CC)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-4-28(20(3)25(29)27-23-17-15-19(2)16-18-23)26(30)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,20,24H,4H2,1-3H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.25372  SlogP: 5.00262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120746  Sterimol/B1: 2.1144  Sterimol/B2: 2.62875  Sterimol/B3: 5.27449
  Sterimol/B4: 9.91482  Sterimol/L: 18.7847 
 
 Surface and Volume Properties
  Accessible surface: 680.37  Positive charged surface: 412.71  Negative charged surface: 267.661  Volume: 415
  Hydrophobic surface: 611.118  Hydrophilic surface: 69.252
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.