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COMGENEX-ZINC04708039

 MMsINC code: MMs01153318
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C19H25N3O2S/c1-5-15(14-9-7-6-8-10-14)17(24)22(19(2,3)4)13-16(23)21-18-20-11-12-25-18/h6-12,15H,5,13H2,1-4H3,(H,20,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=175.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.65291  SlogP: 3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208883  Sterimol/B1: 2.17995  Sterimol/B2: 3.0071  Sterimol/B3: 6.12421
  Sterimol/B4: 8.62847  Sterimol/L: 14.9071 
 
 Surface and Volume Properties
  Accessible surface: 589.752  Positive charged surface: 367.693  Negative charged surface: 222.059  Volume: 348.125
  Hydrophobic surface: 461.926  Hydrophilic surface: 127.826
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.