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PUBCHEM-ZINC03781591

 MMsINC code: MMs03075914
Type: Ionized
Formula: C30H52N+
SMILES:   [NH2+](CCC\C(=C\CC\C(=C\CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)\C)\
C)C1CC1
InChI:   InChI=1/C30H51N/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-24-31-30-22-23-30/h13-15,19-20,30-31H,7-12,16-18,21-24H2,1-6H3/p+1/b26-14+,27-15+,28-19+,29-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.753 g/mol  logS: -9.16853  SlogP: 8.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276579  Sterimol/B1: 2.82594  Sterimol/B2: 4.7712  Sterimol/B3: 5.21489
  Sterimol/B4: 6.35154  Sterimol/L: 30.1449 
 
 Surface and Volume Properties
  Accessible surface: 963.325  Positive charged surface: 712.065  Negative charged surface: 251.26  Volume: 529.25
  Hydrophobic surface: 837.774  Hydrophilic surface: 125.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03075913
PUBCHEM-ZINC03781591