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COMGENEX-ZINC06676525

 MMsINC code: MMs01178900
Type: Neutral
Formula: C19H24N3O3+
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(Cc1[nH]c[nH+]c1)C1CCCCC1
InChI:   InChI=1/C19H23N3O3/c23-19(9-14-6-7-17-18(8-14)25-13-24-17)22(11-15-10-20-12-21-15)16-4-2-1-3-5-16/h6-8,10,12,16H,1-5,9,11,13H2,(H,20,21)/p+1

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Potential Energy
Epot(MMFF94)=55.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.41338  SlogP: 2.72787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166995  Sterimol/B1: 2.39979  Sterimol/B2: 3.87418  Sterimol/B3: 5.87455
  Sterimol/B4: 7.91829  Sterimol/L: 15.1368 
 
 Surface and Volume Properties
  Accessible surface: 599.767  Positive charged surface: 472.748  Negative charged surface: 127.019  Volume: 336.75
  Hydrophobic surface: 439.083  Hydrophilic surface: 160.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01178901
COMGENEX-ZINC06676525