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COMGENEX-ZINC06736117

 MMsINC code: MMs01198116
Type: Neutral
Formula: C23H35N5OS
SMILES:   s1nc(nc1N1CCN(CC1)CCNC(=O)CCCCCC)Cc1ccc(cc1)C
InChI:   InChI=1/C23H35N5OS/c1-3-4-5-6-7-22(29)24-12-13-27-14-16-28(17-15-27)23-25-21(26-30-23)18-20-10-8-19(2)9-11-20/h8-11H,3-7,12-18H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.633 g/mol  logS: -5.84848  SlogP: 3.64589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192712  Sterimol/B1: 3.44568  Sterimol/B2: 3.69433  Sterimol/B3: 4.19096
  Sterimol/B4: 8.41226  Sterimol/L: 24.0659 
 
 Surface and Volume Properties
  Accessible surface: 812.227  Positive charged surface: 636.584  Negative charged surface: 175.643  Volume: 439.75
  Hydrophobic surface: 690.827  Hydrophilic surface: 121.4
 
 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


MMs01198117
COMGENEX-ZINC06736117