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ASINEX-ZINC00098651

 MMsINC code: MMs00074505
Type: Neutral
Formula: C20H29N2O2+
SMILES:   O(CC1CCC=CC1)CC(O)Cn1c2c([n+](C)c1CC)cccc2
InChI:   InChI=1/C20H29N2O2/c1-3-20-21(2)18-11-7-8-12-19(18)22(20)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-5,7-8,11-12,16-17,23H,3,6,9-10,13-15H2,1-2H3/q+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -2.71242  SlogP: 3.38757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628469  Sterimol/B1: 2.54564  Sterimol/B2: 3.01971  Sterimol/B3: 4.28996
  Sterimol/B4: 9.10036  Sterimol/L: 17.3008 
 
 Surface and Volume Properties
  Accessible surface: 628.042  Positive charged surface: 462.102  Negative charged surface: 165.94  Volume: 348.375
  Hydrophobic surface: 502.539  Hydrophilic surface: 125.503
 
 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.