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NCID-ZINC04743444

 MMsINC code: MMs02399496
Type: Neutral
Formula: C28H52N+
SMILES:   [NH+]1(C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1C)C)C)C
InChI:   InChI=1/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/p+1/t20-,21+,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)=96.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.731 g/mol  logS: -9.93054  SlogP: 6.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375048  Sterimol/B1: 2.85968  Sterimol/B2: 3.44798  Sterimol/B3: 4.3876
  Sterimol/B4: 5.31476  Sterimol/L: 22.2573 
 
 Surface and Volume Properties
  Accessible surface: 723.665  Positive charged surface: 595.234  Negative charged surface: 128.431  Volume: 474.75
  Hydrophobic surface: 608.084  Hydrophilic surface: 115.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 9
 
 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


MMs02399497
NCID-ZINC04743444