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PUBCHEM-ZINC03689828

 MMsINC code: MMs03043282
Type: Ionized
Formula: C28H34N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(N(CC)CC)cc1)-c1ccccc1
InChI:   InChI=1/C28H33N3/c1-3-31(4-2)24-16-13-22(14-17-24)28-25(12-8-9-19-29)26-20-23(15-18-27(26)30-28)21-10-6-5-7-11-21/h5-7,10-11,13-18,20,30H,3-4,8-9,12,19,29H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.601 g/mol  logS: -7.18371  SlogP: 5.91267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658642  Sterimol/B1: 2.38337  Sterimol/B2: 5.31608  Sterimol/B3: 6.48269
  Sterimol/B4: 6.59686  Sterimol/L: 20.1674 
 
 Surface and Volume Properties
  Accessible surface: 787.684  Positive charged surface: 554.962  Negative charged surface: 222.883  Volume: 454.875
  Hydrophobic surface: 631.343  Hydrophilic surface: 156.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs03043281
PUBCHEM-ZINC03689828