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COMGENEX-ZINC04591600

 MMsINC code: MMs01150926
Type: Neutral
Formula: C24H34N4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)CCC1CCCC1)Cc1ccc(cc1)C
InChI:   InChI=1/C24H34N4OS/c1-18-6-8-20(9-7-18)16-22-26-24(30-27-22)28-14-12-21(13-15-28)17-25-23(29)11-10-19-4-2-3-5-19/h6-9,19,21H,2-5,10-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.629 g/mol  logS: -6.84364  SlogP: 4.74029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294403  Sterimol/B1: 1.99945  Sterimol/B2: 2.82869  Sterimol/B3: 4.38176
  Sterimol/B4: 10.1943  Sterimol/L: 21.8599 
 
 Surface and Volume Properties
  Accessible surface: 782.66  Positive charged surface: 597.216  Negative charged surface: 185.444  Volume: 433.125
  Hydrophobic surface: 692.293  Hydrophilic surface: 90.367
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.