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COMGENEX-ZINC06776931

 MMsINC code: MMs01209201
Type: Neutral
Formula: C22H34N4O2S
SMILES:   S1C(CC)C(=O)N(CCN2CCN(CC2)C(=O)NC(C)C)C1c1ccc(cc1)C
InChI:   InChI=1/C22H34N4O2S/c1-5-19-20(27)26(21(29-19)18-8-6-17(4)7-9-18)15-12-24-10-13-25(14-11-24)22(28)23-16(2)3/h6-9,16,19,21H,5,10-15H2,1-4H3,(H,23,28)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.606 g/mol  logS: -4.05832  SlogP: 3.17872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853529  Sterimol/B1: 2.16009  Sterimol/B2: 3.46195  Sterimol/B3: 5.06623
  Sterimol/B4: 11.4351  Sterimol/L: 18.6194 
 
 Surface and Volume Properties
  Accessible surface: 741.5  Positive charged surface: 526.323  Negative charged surface: 215.176  Volume: 419.25
  Hydrophobic surface: 589.308  Hydrophilic surface: 152.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01209202
COMGENEX-ZINC06776931