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PUBCHEM-ZINC05139174

 MMsINC code: MMs03211166
Type: Neutral
Formula: C29H37N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C=C\1/N(c2c(cccc2)C/1(C)C)CC
C)CCC
InChI:   InChI=1/C29H37N2/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2/h9-19H,7-8,20-21H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.629 g/mol  logS: -6.74186  SlogP: 7.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150716  Sterimol/B1: 2.48387  Sterimol/B2: 3.28867  Sterimol/B3: 6.69534
  Sterimol/B4: 7.6036  Sterimol/L: 18.2705 
 
 Surface and Volume Properties
  Accessible surface: 703.155  Positive charged surface: 456.312  Negative charged surface: 246.844  Volume: 455.5
  Hydrophobic surface: 599.411  Hydrophilic surface: 103.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.