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VITASM-ZINC04635266

 MMsINC code: MMs03954323
Type: Ionized
Formula: C18H20N3O2+
SMILES:   OC=1CC(CC(=O)C=1\C=N\CCc1[nH+]c[nH]c1)c1ccccc1
InChI:   InChI=1/C18H19N3O2/c22-17-8-14(13-4-2-1-3-5-13)9-18(23)16(17)11-19-7-6-15-10-20-12-21-15/h1-5,10-12,14,22H,6-9H2,(H,20,21)/p+1/b19-11-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=2.79034e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -2.41743  SlogP: 2.40087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723635  Sterimol/B1: 3.19371  Sterimol/B2: 4.08441  Sterimol/B3: 4.13362
  Sterimol/B4: 5.00026  Sterimol/L: 17.4637 
 
 Surface and Volume Properties
  Accessible surface: 574.734  Positive charged surface: 419.581  Negative charged surface: 155.153  Volume: 309.25
  Hydrophobic surface: 376.517  Hydrophilic surface: 198.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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MMs03954322
VITASM-ZINC04635266