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ENAMINE-ZINC02628126

 MMsINC code: MMs01260307
Type: Neutral
Formula: C24H24N4OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCN(CC1)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H24N4OS/c29-23-22-20(19-9-5-2-6-10-19)17-30-24(22)26-21(25-23)16-28-13-11-27(12-14-28)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=121.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.29536  SlogP: 4.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544879  Sterimol/B1: 2.68  Sterimol/B2: 2.87658  Sterimol/B3: 5.07052
  Sterimol/B4: 8.19452  Sterimol/L: 20.1138 
 
 Surface and Volume Properties
  Accessible surface: 691.426  Positive charged surface: 433.997  Negative charged surface: 257.429  Volume: 401.875
  Hydrophobic surface: 619.951  Hydrophilic surface: 71.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01260308
ENAMINE-ZINC02628126