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COMGENEX-ZINC06802130

 MMsINC code: MMs01211557
Type: Neutral
Formula: C24H34N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N1CCCCC1C)CC
InChI:   InChI=1/C24H34N4OS/c1-5-21-14-22(28-13-7-6-8-18(28)4)27-24(26-21)30-16-19-9-11-20(12-10-19)23(29)25-15-17(2)3/h9-12,14,17-18H,5-8,13,15-16H2,1-4H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.629 g/mol  logS: -6.39085  SlogP: 5.36227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564385  Sterimol/B1: 2.55695  Sterimol/B2: 3.08604  Sterimol/B3: 6.13546
  Sterimol/B4: 9.65124  Sterimol/L: 21.6327 
 
 Surface and Volume Properties
  Accessible surface: 785.142  Positive charged surface: 540.29  Negative charged surface: 244.853  Volume: 440.125
  Hydrophobic surface: 608.571  Hydrophilic surface: 176.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.