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COMGENEX-ZINC06695491

 MMsINC code: MMs01187125
Type: Neutral
Formula: C23H33N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCCC1)C(C)C
InChI:   InChI=1/C23H33N5OS/c1-17(2)20-15-21(28-12-5-6-13-28)26-23(25-20)30-16-18-7-9-19(10-8-18)22(29)24-11-14-27(3)4/h7-10,15,17H,5-6,11-14,16H2,1-4H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=107.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.617 g/mol  logS: -5.23078  SlogP: 4.0503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352632  Sterimol/B1: 2.32029  Sterimol/B2: 2.91209  Sterimol/B3: 5.39993
  Sterimol/B4: 9.98762  Sterimol/L: 22.4404 
 
 Surface and Volume Properties
  Accessible surface: 789.535  Positive charged surface: 582.669  Negative charged surface: 206.866  Volume: 433.375
  Hydrophobic surface: 616.114  Hydrophilic surface: 173.421
 
 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


MMs01187126
COMGENEX-ZINC06695491