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ENAMINE-ZINC03348571

 MMsINC code: MMs01387995
Type: Tautomer
Formula: C26H34N2
SMILES:   [nH]1c2c(cccc2C)c(CN2C(CCCC2C)C)c1-c1ccc(cc1)CCC
InChI:   InChI=1/C26H34N2/c1-5-8-21-13-15-22(16-14-21)26-24(17-28-19(3)10-7-11-20(28)4)23-12-6-9-18(2)25(23)27-26/h6,9,12-16,19-20,27H,5,7-8,10-11,17H2,1-4H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.572 g/mol  logS: -7.01481  SlogP: 7.12509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104829  Sterimol/B1: 3.29403  Sterimol/B2: 4.53516  Sterimol/B3: 4.90973
  Sterimol/B4: 7.85925  Sterimol/L: 16.8848 
 
 Surface and Volume Properties
  Accessible surface: 649.889  Positive charged surface: 443.865  Negative charged surface: 202.962  Volume: 407.5
  Hydrophobic surface: 583.527  Hydrophilic surface: 66.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01387994
ENAMINE-ZINC03348571