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PUBCHEM-ZINC06174286

 MMsINC code: MMs03580404
Type: Neutral
Formula: C28H33N2O+
SMILES:   O(CC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1C
InChI:   InChI=1/C28H32N2O/c1-20(2)19-23-13-15-24(16-14-23)22(4)28-29-25-10-6-7-11-26(25)30(28)17-18-31-27-12-8-5-9-21(27)3/h5-16,20,22H,17-19H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.53549  SlogP: 6.45949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293367  Sterimol/B1: 2.49906  Sterimol/B2: 4.04692  Sterimol/B3: 6.34269
  Sterimol/B4: 10.9064  Sterimol/L: 14.8668 
 
 Surface and Volume Properties
  Accessible surface: 713.774  Positive charged surface: 467.125  Negative charged surface: 246.649  Volume: 443.25
  Hydrophobic surface: 624.802  Hydrophilic surface: 88.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.