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PUBCHEM-ZINC03688758

 MMsINC code: MMs03042743
Type: Ionized
Formula: C28H33N2O+
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-28(2,3)20-16-17-25-24(19-20)22(13-9-10-18-29)27(30-25)23-14-7-8-15-26(23)31-21-11-5-4-6-12-21/h4-8,11-12,14-17,19,30H,9-10,13,18,29H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5489 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: 0.25516  Sterimol/B1: 4.37822  Sterimol/B2: 5.47504  Sterimol/B3: 6.45424
  Sterimol/B4: 8.84567  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 757.376  Positive charged surface: 524.269  Negative charged surface: 228.536  Volume: 448.625
  Hydrophobic surface: 611.302  Hydrophilic surface: 146.074
 
 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:


MMs03042742
PUBCHEM-ZINC03688758