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NCID-ZINC04921262

 MMsINC code: MMs02416356
Type: Tautomer
Formula: C28H51N
SMILES:   N1(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/t21-,22+,23-,24+,25+,26-,27-,28-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=146.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.723 g/mol  logS: -9.95493  SlogP: 7.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542131  Sterimol/B1: 3.02095  Sterimol/B2: 3.11379  Sterimol/B3: 4.93534
  Sterimol/B4: 5.91999  Sterimol/L: 21.5775 
 
 Surface and Volume Properties
  Accessible surface: 705.936  Positive charged surface: 555.842  Negative charged surface: 150.094  Volume: 459.375
  Hydrophobic surface: 602.986  Hydrophilic surface: 102.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02416355
NCID-ZINC04921262