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COMGENEX-ZINC06663216

 MMsINC code: MMs01176329
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1ccnc1CN(C(=O)c1n(nc(c1)C)C)CCc1ccccc1
InChI:   InChI=1/C18H20N4OS/c1-14-12-16(21(2)20-14)18(23)22(13-17-19-9-11-24-17)10-8-15-6-4-3-5-7-15/h3-7,9,11-12H,8,10,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -2.5201  SlogP: 3.69569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719499  Sterimol/B1: 2.57125  Sterimol/B2: 4.60513  Sterimol/B3: 5.68641
  Sterimol/B4: 6.91339  Sterimol/L: 16.7671 
 
 Surface and Volume Properties
  Accessible surface: 596.488  Positive charged surface: 382.062  Negative charged surface: 214.426  Volume: 327.25
  Hydrophobic surface: 537.275  Hydrophilic surface: 59.213
 
 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.