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VITASM-ZINC04741483

 MMsINC code: MMs03963935
Type: Ionized
Formula: C15H22N3O2+
SMILES:   OC=1CC(CC(=O)C=1/C(=N/CCc1[nH+]c[nH]c1)/C)(C)C
InChI:   InChI=1/C15H21N3O2/c1-10(17-5-4-11-8-16-9-18-11)14-12(19)6-15(2,3)7-13(14)20/h8-9,19H,4-7H2,1-3H3,(H,16,18)/p+1/b17-10+

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Potential Energy
Epot(MMFF94)=44.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -2.25187  SlogP: 2.03337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649516  Sterimol/B1: 2.21897  Sterimol/B2: 2.63685  Sterimol/B3: 4.6846
  Sterimol/B4: 5.62793  Sterimol/L: 16.5815 
 
 Surface and Volume Properties
  Accessible surface: 532.159  Positive charged surface: 414.724  Negative charged surface: 117.435  Volume: 280.75
  Hydrophobic surface: 326.895  Hydrophilic surface: 205.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03963930
VITASM-ZINC04741483