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CHEMDIV-ZINC05153227

 MMsINC code: MMs00993541
Type: Ionized
Formula: C26H30NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(c1cc(ccc1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO2/c1-21-9-8-14-24(19-21)26(28,23-12-6-3-7-13-23)25(22-10-4-2-5-11-22)20-27-15-17-29-18-16-27/h2-14,19,25,28H,15-18,20H2,1H3/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.531 g/mol  logS: -5.26663  SlogP: 3.24132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18719  Sterimol/B1: 3.01922  Sterimol/B2: 3.21725  Sterimol/B3: 5.29269
  Sterimol/B4: 8.48625  Sterimol/L: 14.7626 
 
 Surface and Volume Properties
  Accessible surface: 657.681  Positive charged surface: 467.139  Negative charged surface: 190.542  Volume: 414.75
  Hydrophobic surface: 613.364  Hydrophilic surface: 44.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00993540
CHEMDIV-ZINC05153227