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CHEMBRIDGE-ZINC04549207

 MMsINC code: MMs00771267
Type: Ionized
Formula: C28H35N3O+2
SMILES:   O(c1cc(ccc1)C[NH+]1CCC([NH+]2CCN(CC2)c2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C28H33N3O/c1-3-9-25(10-4-1)30-18-20-31(21-19-30)26-14-16-29(17-15-26)23-24-8-7-13-28(22-24)32-27-11-5-2-6-12-27/h1-13,22,26H,14-21,23H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.608 g/mol  logS: -5.31112  SlogP: 2.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353396  Sterimol/B1: 2.64205  Sterimol/B2: 4.12851  Sterimol/B3: 5.11903
  Sterimol/B4: 7.45022  Sterimol/L: 23.1246 
 
 Surface and Volume Properties
  Accessible surface: 774.478  Positive charged surface: 544.415  Negative charged surface: 230.063  Volume: 459.625
  Hydrophobic surface: 728.271  Hydrophilic surface: 46.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00771266
CHEMBRIDGE-ZINC04549207