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COMGENEX-ZINC06868822

 MMsINC code: MMs01217197
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)N1CCCC1)c1nc(cc(n1)N1CCN(CC1)CC)CC
InChI:   InChI=1/C22H31N5O2S/c1-3-17-15-20(26-13-11-25(4-2)12-14-26)24-22(23-17)30-16-18-7-8-19(29-18)21(28)27-9-5-6-10-27/h7-8,15H,3-6,9-14,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -5.30356  SlogP: 3.56857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757149  Sterimol/B1: 2.55899  Sterimol/B2: 3.2458  Sterimol/B3: 6.88662
  Sterimol/B4: 9.31027  Sterimol/L: 21.4023 
 
 Surface and Volume Properties
  Accessible surface: 767.843  Positive charged surface: 573.062  Negative charged surface: 194.781  Volume: 421.5
  Hydrophobic surface: 609.156  Hydrophilic surface: 158.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01217198
COMGENEX-ZINC06868822