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OTAVA-ZINC02887827

 MMsINC code: MMs02580749
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)CCCC)Cc1ccccc1
InChI:   InChI=1/C22H25N3OS/c1-2-3-7-17-10-12-19(13-11-17)23-16-21(26)25-22-24-15-20(27-22)14-18-8-5-4-6-9-18/h4-6,8-13,15,23H,2-3,7,14,16H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=81.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.62457  SlogP: 5.12704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030107  Sterimol/B1: 2.89265  Sterimol/B2: 3.30315  Sterimol/B3: 4.70741
  Sterimol/B4: 5.30928  Sterimol/L: 23.8396 
 
 Surface and Volume Properties
  Accessible surface: 715.103  Positive charged surface: 462.311  Negative charged surface: 252.793  Volume: 383.75
  Hydrophobic surface: 604.918  Hydrophilic surface: 110.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.