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NCID-ZINC05808486

 MMsINC code: MMs02498518
Type: Neutral
Formula: C18H19N3O2
SMILES:   Oc1cc2c(nc3c(c2)cccc3C(=O)NCCN(C)C)cc1
InChI:   InChI=1/C18H19N3O2/c1-21(2)9-8-19-18(23)15-5-3-4-12-10-13-11-14(22)6-7-16(13)20-17(12)15/h3-7,10-11,22H,8-9H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=91.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.50217  SlogP: 2.385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152086  Sterimol/B1: 2.34744  Sterimol/B2: 3.41885  Sterimol/B3: 3.87175
  Sterimol/B4: 7.6781  Sterimol/L: 18.2126 
 
 Surface and Volume Properties
  Accessible surface: 577.193  Positive charged surface: 401.534  Negative charged surface: 163.746  Volume: 305.375
  Hydrophobic surface: 465.801  Hydrophilic surface: 111.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02498519
NCID-ZINC05808486