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PUBCHEM-ZINC03129892

 MMsINC code: MMs02998205
Type: Neutral
Formula: C22H22N2O3
SMILES:   Oc1c(cccc1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O)CC=C
InChI:   InChI=1/C22H22N2O3/c1-3-7-15-8-6-9-16(21(15)25)13-24-20(22(26)27-2)12-17-14-23-19-11-5-4-10-18(17)19/h3-6,8-11,13-14,20,23,25H,1,7,12H2,2H3/b24-13+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.80941  SlogP: 3.80514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105308  Sterimol/B1: 2.03926  Sterimol/B2: 3.86442  Sterimol/B3: 4.33631
  Sterimol/B4: 10.9734  Sterimol/L: 16.8453 
 
 Surface and Volume Properties
  Accessible surface: 653.733  Positive charged surface: 429.994  Negative charged surface: 220.587  Volume: 363.625
  Hydrophobic surface: 513.182  Hydrophilic surface: 140.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.