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IFLAB-ZINC04264070

 MMsINC code: MMs02032216
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(C(CC)c1ccccc1)CC(O)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C24H33NO2/c1-2-24(22-11-7-4-8-12-22)27-19-23(26)18-25-15-13-21(14-16-25)17-20-9-5-3-6-10-20/h3-12,21,23-24,26H,2,13-19H2,1H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.47255  SlogP: 3.14827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683075  Sterimol/B1: 2.29556  Sterimol/B2: 3.95362  Sterimol/B3: 4.67558
  Sterimol/B4: 8.77438  Sterimol/L: 19.1854 
 
 Surface and Volume Properties
  Accessible surface: 713.961  Positive charged surface: 507.626  Negative charged surface: 206.335  Volume: 405.75
  Hydrophobic surface: 652.663  Hydrophilic surface: 61.298
 
 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:


MMs02032215
IFLAB-ZINC04264070