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CHEMDIV-ZINC04799617

 MMsINC code: MMs00957663
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1cccc1CC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1
InChI:   InChI=1/C21H24N4OS/c1-15-12-20(25-9-7-24(2)8-10-25)23-19-6-5-16(13-18(15)19)22-21(26)14-17-4-3-11-27-17/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=147.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -4.57087  SlogP: 3.53769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297992  Sterimol/B1: 2.26752  Sterimol/B2: 2.78341  Sterimol/B3: 4.35687
  Sterimol/B4: 7.57391  Sterimol/L: 19.9481 
 
 Surface and Volume Properties
  Accessible surface: 662.412  Positive charged surface: 459.845  Negative charged surface: 197.897  Volume: 368.625
  Hydrophobic surface: 597.55  Hydrophilic surface: 64.862
 
 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


MMs00957664
CHEMDIV-ZINC04799617