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PUBCHEM-ZINC03688734

 MMsINC code: MMs03042723
Type: Ionized
Formula: C28H33N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C28H32N2/c1-28(2,3)23-16-17-26-25(19-23)24(11-7-8-18-29)27(30-26)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,12-17,19,30H,7-8,11,18,29H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.586 g/mol  logS: -8.62146  SlogP: 6.36397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522236  Sterimol/B1: 3.36992  Sterimol/B2: 3.67266  Sterimol/B3: 4.00779
  Sterimol/B4: 9.75913  Sterimol/L: 20.8362 
 
 Surface and Volume Properties
  Accessible surface: 765.35  Positive charged surface: 530.291  Negative charged surface: 225.086  Volume: 436.25
  Hydrophobic surface: 618.334  Hydrophilic surface: 147.016
 
 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:


MMs03042722
PUBCHEM-ZINC03688734