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COMGENEX-ZINC04928611

 MMsINC code: MMs01170619
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1nc(nc1N(CCC(=O)Nc1ccc(cc1)C)CCOC)Cc1ccc(cc1)C
InChI:   InChI=1/C23H28N4O2S/c1-17-4-8-19(9-5-17)16-21-25-23(30-26-21)27(14-15-29-3)13-12-22(28)24-20-10-6-18(2)7-11-20/h4-11H,12-16H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=93.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.85408  SlogP: 4.22731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065397  Sterimol/B1: 2.38803  Sterimol/B2: 2.53634  Sterimol/B3: 5.77464
  Sterimol/B4: 11.6204  Sterimol/L: 20.6691 
 
 Surface and Volume Properties
  Accessible surface: 776.599  Positive charged surface: 556.323  Negative charged surface: 220.276  Volume: 421.375
  Hydrophobic surface: 694.497  Hydrophilic surface: 82.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.