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COMGENEX-ZINC06765322

 MMsINC code: MMs01200792
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCCC1)COC
InChI:   InChI=1/C22H31N5O2S/c1-26(2)12-9-23-21(28)18-8-6-7-17(13-18)16-30-22-24-19(15-29-3)14-20(25-22)27-10-4-5-11-27/h6-8,13-14H,4-5,9-12,15-16H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -4.78297  SlogP: 3.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522834  Sterimol/B1: 2.69745  Sterimol/B2: 4.50278  Sterimol/B3: 6.83439
  Sterimol/B4: 8.37438  Sterimol/L: 21.8795 
 
 Surface and Volume Properties
  Accessible surface: 798.59  Positive charged surface: 630.875  Negative charged surface: 167.715  Volume: 426.75
  Hydrophobic surface: 661.232  Hydrophilic surface: 137.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01200793
COMGENEX-ZINC06765322