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COMGENEX-ZINC06802124

 MMsINC code: MMs01211552
Type: Neutral
Formula: C24H32N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(C)C1CCCCC1)CC
InChI:   InChI=1/C24H32N4OS/c1-3-19-15-22(28(2)21-7-5-4-6-8-21)27-24(26-19)30-16-17-9-11-18(12-10-17)23(29)25-20-13-14-20/h9-12,15,20-21H,3-8,13-14,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.613 g/mol  logS: -6.60226  SlogP: 5.25877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468469  Sterimol/B1: 2.57331  Sterimol/B2: 2.71998  Sterimol/B3: 5.52822
  Sterimol/B4: 11.2762  Sterimol/L: 21.1032 
 
 Surface and Volume Properties
  Accessible surface: 779.573  Positive charged surface: 533.389  Negative charged surface: 246.183  Volume: 433.625
  Hydrophobic surface: 611.285  Hydrophilic surface: 168.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.