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COMGENEX-ZINC00964875

 MMsINC code: MMs01128657
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C23H26N4O2S/c1-15(2)27(23(29)25-18-8-6-5-7-9-18)13-21-26-20(14-30-21)22(28)24-19-11-10-16(3)17(4)12-19/h5-12,14-15H,13H2,1-4H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=101.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.51672  SlogP: 5.72114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070051  Sterimol/B1: 3.8199  Sterimol/B2: 4.55479  Sterimol/B3: 6.76636
  Sterimol/B4: 6.96297  Sterimol/L: 17.7876 
 
 Surface and Volume Properties
  Accessible surface: 712.538  Positive charged surface: 416.54  Negative charged surface: 295.998  Volume: 408.625
  Hydrophobic surface: 608.398  Hydrophilic surface: 104.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.