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ENAMINE-ZINC03310144

 MMsINC code: MMs01363363
Type: Neutral
Formula: C18H25N3OS
SMILES:   s1c2c(nc1CCCC(=O)N(C)C1CCN(CC1)C)cccc2
InChI:   InChI=1/C18H25N3OS/c1-20-12-10-14(11-13-20)21(2)18(22)9-5-8-17-19-15-6-3-4-7-16(15)23-17/h3-4,6-7,14H,5,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -2.53738  SlogP: 3.17157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501049  Sterimol/B1: 2.51231  Sterimol/B2: 3.79859  Sterimol/B3: 4.01061
  Sterimol/B4: 5.71143  Sterimol/L: 20.0066 
 
 Surface and Volume Properties
  Accessible surface: 619.357  Positive charged surface: 455.663  Negative charged surface: 163.695  Volume: 334.875
  Hydrophobic surface: 570.862  Hydrophilic surface: 48.495
 
 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


MMs01363364
ENAMINE-ZINC03310144