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COMGENEX-ZINC06695705

 MMsINC code: MMs01187368
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N1CCCC1)COC
InChI:   InChI=1/C22H30N4O2S/c1-16(2)13-23-21(27)18-8-6-17(7-9-18)15-29-22-24-19(14-28-3)12-20(25-22)26-10-4-5-11-26/h6-9,12,16H,4-5,10-11,13-15H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -5.61583  SlogP: 4.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392796  Sterimol/B1: 2.42622  Sterimol/B2: 4.67202  Sterimol/B3: 5.89484
  Sterimol/B4: 8.35857  Sterimol/L: 21.2161 
 
 Surface and Volume Properties
  Accessible surface: 770.455  Positive charged surface: 567.575  Negative charged surface: 202.879  Volume: 412.5
  Hydrophobic surface: 599.317  Hydrophilic surface: 171.138
 
 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: no related molecules available.