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OTAVA-ZINC01794409

 MMsINC code: MMs02563859
Type: Neutral
Formula: C20H22N4O4
SMILES:   Oc1ccccc1C(NNC(=O)CCC(=O)NNC(=C)c1ccccc1O)=C
InChI:   InChI=1/C20H22N4O4/c1-13(15-7-3-5-9-17(15)25)21-23-19(27)11-12-20(28)24-22-14(2)16-8-4-6-10-18(16)26/h3-10,21-22,25-26H,1-2,11-12H2,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=120.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -3.02956  SlogP: 1.7612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026918  Sterimol/B1: 2.10136  Sterimol/B2: 3.26793  Sterimol/B3: 4.0695
  Sterimol/B4: 6.50235  Sterimol/L: 23.4668 
 
 Surface and Volume Properties
  Accessible surface: 700.082  Positive charged surface: 412.53  Negative charged surface: 287.552  Volume: 364.75
  Hydrophobic surface: 437.629  Hydrophilic surface: 262.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.