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PUBCHEM-ZINC03711748

 MMsINC code: MMs03054358
Type: Ionized
Formula: C28H36N2O2+2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)C([NH+]1CCC[NH2+]CC1)c1ccccc1C
InChI:   InChI=1/C28H34N2O2/c1-3-31-27-20-24(14-15-26(27)32-21-23-11-5-4-6-12-23)28(25-13-8-7-10-22(25)2)30-18-9-16-29-17-19-30/h4-8,10-15,20,28-29H,3,9,16-19,21H2,1-2H3/p+2/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -5.76279  SlogP: 3.27602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196649  Sterimol/B1: 2.26229  Sterimol/B2: 3.49882  Sterimol/B3: 8.51414
  Sterimol/B4: 9.25837  Sterimol/L: 18.9019 
 
 Surface and Volume Properties
  Accessible surface: 774.48  Positive charged surface: 554.928  Negative charged surface: 219.552  Volume: 465.5
  Hydrophobic surface: 686.13  Hydrophilic surface: 88.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03054357
PUBCHEM-ZINC03711748