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COMGENEX-ZINC06801830

 MMsINC code: MMs01211224
Type: Neutral
Formula: C22H33N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(CC)CC)CC
InChI:   InChI=1/C22H33N5OS/c1-6-19-15-20(27(7-2)8-3)25-22(24-19)29-16-17-9-11-18(12-10-17)21(28)23-13-14-26(4)5/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.606 g/mol  logS: -5.13105  SlogP: 3.73527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405717  Sterimol/B1: 2.36005  Sterimol/B2: 2.53744  Sterimol/B3: 6.52536
  Sterimol/B4: 9.65567  Sterimol/L: 23.5135 
 
 Surface and Volume Properties
  Accessible surface: 788.344  Positive charged surface: 575.747  Negative charged surface: 212.598  Volume: 429.75
  Hydrophobic surface: 601.531  Hydrophilic surface: 186.813
 
 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


MMs01211225
COMGENEX-ZINC06801830