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ENAMINE-ZINC06052485

 MMsINC code: MMs01651847
Type: Neutral
Formula: C27H38N2O2
SMILES:   O(CC(O)CNCC1(N2CCCCC2)CCCCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H38N2O2/c30-25(21-31-26-14-12-24(13-15-26)23-10-4-1-5-11-23)20-28-22-27(16-6-2-7-17-27)29-18-8-3-9-19-29/h1,4-5,10-15,25,28,30H,2-3,6-9,16-22H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -5.54922  SlogP: 4.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446565  Sterimol/B1: 3.14016  Sterimol/B2: 4.62001  Sterimol/B3: 5.59973
  Sterimol/B4: 6.2014  Sterimol/L: 21.8728 
 
 Surface and Volume Properties
  Accessible surface: 758.912  Positive charged surface: 516.525  Negative charged surface: 231.316  Volume: 446.25
  Hydrophobic surface: 710.188  Hydrophilic surface: 48.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01651848
ENAMINE-ZINC06052485