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NCID-ZINC04921262

 MMsINC code: MMs02416355
Type: Neutral
Formula: C28H52N+
SMILES:   [NH+]1(C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C)CC
InChI:   InChI=1/C28H51N/c1-7-29-19-9-17-28(6)25-16-18-27(5)23(21(4)11-8-10-20(2)3)13-14-24(27)22(25)12-15-26(28)29/h20-26H,7-19H2,1-6H3/p+1/t21-,22+,23-,24+,25+,26-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.731 g/mol  logS: -9.93054  SlogP: 6.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417434  Sterimol/B1: 2.9671  Sterimol/B2: 3.5869  Sterimol/B3: 3.74322
  Sterimol/B4: 5.8753  Sterimol/L: 22.4212 
 
 Surface and Volume Properties
  Accessible surface: 722.862  Positive charged surface: 595.397  Negative charged surface: 127.465  Volume: 473.5
  Hydrophobic surface: 618.34  Hydrophilic surface: 104.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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


MMs02416356
NCID-ZINC04921262