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CHEMBRIDGE-ZINC04715662

 MMsINC code: MMs00779560
Type: Ionized
Formula: C27H31N2O2+
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-2-31-25-15-13-22(14-16-25)21-28-17-19-29(20-18-28)27(30)26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,26H,2,17-21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -5.29678  SlogP: 3.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877597  Sterimol/B1: 3.41612  Sterimol/B2: 4.32961  Sterimol/B3: 6.46154
  Sterimol/B4: 6.84579  Sterimol/L: 21.4728 
 
 Surface and Volume Properties
  Accessible surface: 745.903  Positive charged surface: 508.045  Negative charged surface: 237.858  Volume: 440.25
  Hydrophobic surface: 675.213  Hydrophilic surface: 70.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00779559
CHEMBRIDGE-ZINC04715662