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PUBCHEM-ZINC05751749

 MMsINC code: MMs03371048
Type: Ionized
Formula: C28H32NO2+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)C(=O)C(C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO2/c1-22(23-10-4-2-5-11-23)27(24-12-6-3-7-13-24)28(30)25-14-16-26(17-15-25)31-21-20-29-18-8-9-19-29/h2-7,10-17,22,27H,8-9,18-21H2,1H3/p+1/t22-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.569 g/mol  logS: -6.21457  SlogP: 4.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753638  Sterimol/B1: 2.04867  Sterimol/B2: 3.78714  Sterimol/B3: 5.8179
  Sterimol/B4: 9.11825  Sterimol/L: 21.0349 
 
 Surface and Volume Properties
  Accessible surface: 744.054  Positive charged surface: 518.714  Negative charged surface: 225.34  Volume: 443.125
  Hydrophobic surface: 686.038  Hydrophilic surface: 58.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03371047
PUBCHEM-ZINC05751749