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PUBCHEM-ZINC05465274

 MMsINC code: MMs03277466
Type: Neutral
Formula: C22H32NO3+
SMILES:   O1c2c3C4(C1CC(O)C=C4)CC[N+](Cc3ccc2OC)(CCCCC)C
InChI:   InChI=1/C22H32NO3/c1-4-5-6-12-23(2)13-11-22-10-9-17(24)14-19(22)26-21-18(25-3)8-7-16(15-23)20(21)22/h7-10,17,19,24H,4-6,11-15H2,1-3H3/q+1/t17-,19-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.502 g/mol  logS: -3.72362  SlogP: 3.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12135  Sterimol/B1: 2.78159  Sterimol/B2: 5.47808  Sterimol/B3: 5.56526
  Sterimol/B4: 5.95802  Sterimol/L: 17.0174 
 
 Surface and Volume Properties
  Accessible surface: 617.896  Positive charged surface: 500.22  Negative charged surface: 117.676  Volume: 363.625
  Hydrophobic surface: 491.464  Hydrophilic surface: 126.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.