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CHEMBRIDGE-ZINC04676217

 MMsINC code: MMs00775997
Type: Ionized
Formula: C28H33N2O2+
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-32-27-13-9-24(10-14-27)20-29-28(31)26-11-7-25(8-12-26)21-30-17-15-23(16-18-30)19-22-5-3-2-4-6-22/h2-14,23H,15-21H2,1H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -5.96788  SlogP: 4.19557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056721  Sterimol/B1: 2.7691  Sterimol/B2: 3.37171  Sterimol/B3: 5.02636
  Sterimol/B4: 9.89394  Sterimol/L: 19.1117 
 
 Surface and Volume Properties
  Accessible surface: 800.059  Positive charged surface: 554.115  Negative charged surface: 245.944  Volume: 455.875
  Hydrophobic surface: 722.808  Hydrophilic surface: 77.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00775996
CHEMBRIDGE-ZINC04676217