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ENAMINE-ZINC03333150

 MMsINC code: MMs01378032
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)N(Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C26H30N2O3/c1-26(2,3)28(16-18-9-5-4-6-10-18)24(29)17-31-25(30)19-13-14-23-21(15-19)20-11-7-8-12-22(20)27-23/h4-6,9-10,13-15,27H,7-8,11-12,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.96143  SlogP: 5.29714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380901  Sterimol/B1: 3.13013  Sterimol/B2: 3.54238  Sterimol/B3: 4.00987
  Sterimol/B4: 8.18571  Sterimol/L: 20.229 
 
 Surface and Volume Properties
  Accessible surface: 711.891  Positive charged surface: 461.08  Negative charged surface: 245.661  Volume: 419.125
  Hydrophobic surface: 571.683  Hydrophilic surface: 140.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.