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COMGENEX-ZINC06727863

 MMsINC code: MMs01196098
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2ncccc2ccc1)CCCC
InChI:   InChI=1/C18H19N3OS/c1-2-3-11-21(13-16-19-10-12-23-16)18(22)15-8-4-6-14-7-5-9-20-17(14)15/h4-10,12H,2-3,11,13H2,1H3

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Potential Energy
Epot(MMFF94)=82.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.52711  SlogP: 4.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213874  Sterimol/B1: 2.37673  Sterimol/B2: 4.10032  Sterimol/B3: 5.53164
  Sterimol/B4: 8.78471  Sterimol/L: 15.0811 
 
 Surface and Volume Properties
  Accessible surface: 572.414  Positive charged surface: 363.957  Negative charged surface: 204.464  Volume: 316.5
  Hydrophobic surface: 499.953  Hydrophilic surface: 72.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.