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COMGENEX-ZINC06677272

 MMsINC code: MMs01179718
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(CC1CCCCC1)Cc1[nH]c[nH+]c1
InChI:   InChI=1/C20H25N3O3/c24-20(9-16-6-7-18-19(8-16)26-14-25-18)23(12-17-10-21-13-22-17)11-15-4-2-1-3-5-15/h6-8,10,13,15H,1-5,9,11-12,14H2,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=53.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.11661  SlogP: 2.97547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940386  Sterimol/B1: 3.27108  Sterimol/B2: 4.44041  Sterimol/B3: 6.3121
  Sterimol/B4: 6.50876  Sterimol/L: 15.9985 
 
 Surface and Volume Properties
  Accessible surface: 629.123  Positive charged surface: 498.129  Negative charged surface: 130.995  Volume: 350.625
  Hydrophobic surface: 451.052  Hydrophilic surface: 178.071
 
 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


MMs01179719
COMGENEX-ZINC06677272