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PUBCHEM-ZINC03688764

 MMsINC code: MMs03042747
Type: Ionized
Formula: C28H33N2O+
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-28(2,3)21-15-16-26-25(19-21)24(14-7-8-17-29)27(30-26)20-10-9-13-23(18-20)31-22-11-5-4-6-12-22/h4-6,9-13,15-16,18-19,30H,7-8,14,17,29H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.97779  SlogP: 6.48927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624753  Sterimol/B1: 2.68774  Sterimol/B2: 3.06795  Sterimol/B3: 5.36462
  Sterimol/B4: 11.0776  Sterimol/L: 20.0101 
 
 Surface and Volume Properties
  Accessible surface: 783.993  Positive charged surface: 545.604  Negative charged surface: 232.691  Volume: 446.5
  Hydrophobic surface: 637.323  Hydrophilic surface: 146.67
 
 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:


MMs03042746
PUBCHEM-ZINC03688764