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ASINEX-ZINC04536604

 MMsINC code: MMs00349745
Type: Neutral
Formula: C17H22N4OS
SMILES:   s1ccnc1NC(=O)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C17H22N4OS/c1-13-4-3-5-15(14(13)2)21-9-7-20(8-10-21)12-16(22)19-17-18-6-11-23-17/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=154.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.46121  SlogP: 2.52064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667932  Sterimol/B1: 2.56952  Sterimol/B2: 4.03688  Sterimol/B3: 4.32974
  Sterimol/B4: 4.86647  Sterimol/L: 18.8498 
 
 Surface and Volume Properties
  Accessible surface: 587.566  Positive charged surface: 403.009  Negative charged surface: 184.557  Volume: 318.75
  Hydrophobic surface: 506.102  Hydrophilic surface: 81.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00349746
ASINEX-ZINC04536604