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PUBCHEM-ZINC00889917

 MMsINC code: MMs02741448
Type: Neutral
Formula: C19H27N2O2+
SMILES:   O(CC1CCC=CC1)CC(O)Cn1c2c([n+](C)c1C)cccc2
InChI:   InChI=1/C19H27N2O2/c1-15-20(2)18-10-6-7-11-19(18)21(15)12-17(22)14-23-13-16-8-4-3-5-9-16/h3-4,6-7,10-11,16-17,22H,5,8-9,12-14H2,1-2H3/q+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -2.51065  SlogP: 3.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649818  Sterimol/B1: 2.01862  Sterimol/B2: 3.63491  Sterimol/B3: 3.65596
  Sterimol/B4: 8.35174  Sterimol/L: 17.2715 
 
 Surface and Volume Properties
  Accessible surface: 610.335  Positive charged surface: 456.127  Negative charged surface: 154.207  Volume: 332.375
  Hydrophobic surface: 499.92  Hydrophilic surface: 110.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.