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CHEMBRIDGE-ZINC03864554

 MMsINC code: MMs00755031
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO2/c20-17(13-19-10-4-1-5-11-19)14-21-18-9-8-15-6-2-3-7-16(15)12-18/h2-3,6-9,12,17,20H,1,4-5,10-11,13-14H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.73825  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267268  Sterimol/B1: 3.40255  Sterimol/B2: 3.47519  Sterimol/B3: 4.1331
  Sterimol/B4: 4.30113  Sterimol/L: 18.7699 
 
 Surface and Volume Properties
  Accessible surface: 559.424  Positive charged surface: 403.284  Negative charged surface: 147.594  Volume: 302.5
  Hydrophobic surface: 507.219  Hydrophilic surface: 52.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00755030
CHEMBRIDGE-ZINC03864554