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PUBCHEM-ZINC03600588

 MMsINC code: MMs03018760
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(C(=O)CC1CCCCc2c1cccc2)C1CC2[NH+](C(C1)CC2)C
InChI:   InChI=1/C21H29NO2/c1-22-17-10-11-18(22)14-19(13-17)24-21(23)12-16-8-3-2-6-15-7-4-5-9-20(15)16/h4-5,7,9,16-19H,2-3,6,8,10-14H2,1H3/p+1/t16-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.6058  SlogP: 2.63797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530577  Sterimol/B1: 2.33786  Sterimol/B2: 4.87738  Sterimol/B3: 5.31862
  Sterimol/B4: 5.36352  Sterimol/L: 17.1815 
 
 Surface and Volume Properties
  Accessible surface: 599.849  Positive charged surface: 454.785  Negative charged surface: 145.064  Volume: 348.75
  Hydrophobic surface: 544.131  Hydrophilic surface: 55.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03018759
PUBCHEM-ZINC03600588