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LOPAC-ZINC02516040

 MMsINC code: MMs02125668
Type: Neutral
Formula: C15H18N3O3+
SMILES:   O(C)c1ccc(cc1)-c1n[n+](CCCC(O)=O)c(N)cc1
InChI:   InChI=1/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1

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Potential Energy
Epot(MMFF94)=96.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -2.54641  SlogP: 1.7581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365912  Sterimol/B1: 3.42878  Sterimol/B2: 3.45663  Sterimol/B3: 3.52036
  Sterimol/B4: 6.48623  Sterimol/L: 17.2369 
 
 Surface and Volume Properties
  Accessible surface: 550.757  Positive charged surface: 366.331  Negative charged surface: 178.462  Volume: 277.375
  Hydrophobic surface: 367.953  Hydrophilic surface: 182.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02125669
LOPAC-ZINC02516040