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COMGENEX-ZINC04763008

 MMsINC code: MMs01158756
Type: Neutral
Formula: C20H19N3O3
SMILES:   OC(=O)CCC(=O)Nc1n(nc(C)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H19N3O3/c1-14-19(15-8-4-2-5-9-15)20(21-17(24)12-13-18(25)26)23(22-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,21,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=103.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.55159  SlogP: 3.65102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142187  Sterimol/B1: 2.0746  Sterimol/B2: 2.72252  Sterimol/B3: 4.69417
  Sterimol/B4: 12.0603  Sterimol/L: 14.9002 
 
 Surface and Volume Properties
  Accessible surface: 614.648  Positive charged surface: 360.226  Negative charged surface: 254.422  Volume: 337.375
  Hydrophobic surface: 478.017  Hydrophilic surface: 136.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01158757
COMGENEX-ZINC04763008