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PUBCHEM-ZINC02000179

 MMsINC code: MMs02842514
Type: Ionized
Formula: C28H34NO2+
SMILES:   O(C(=O)c1ccccc1)C(C(CC([NH+](C)C)C)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C28H33NO2/c1-5-26(31-27(30)23-15-9-6-10-16-23)28(21-22(2)29(3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26H,5,21H2,1-4H3/p+1/t22-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -6.04446  SlogP: 4.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315122  Sterimol/B1: 2.12857  Sterimol/B2: 5.31505  Sterimol/B3: 7.35462
  Sterimol/B4: 8.18408  Sterimol/L: 16.1775 
 
 Surface and Volume Properties
  Accessible surface: 681.2  Positive charged surface: 455.688  Negative charged surface: 225.512  Volume: 452.875
  Hydrophobic surface: 597.547  Hydrophilic surface: 83.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02842513
PUBCHEM-ZINC02000179