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KEYORGANICS-ZINC01405994

 MMsINC code: MMs02109279
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1cc2c(ncnc2NCC(O)c2cc3c(cc2)cccc3)cc1OC
InChI:   InChI=1/C22H21N3O3/c1-27-20-10-17-18(11-21(20)28-2)24-13-25-22(17)23-12-19(26)16-8-7-14-5-3-4-6-15(14)9-16/h3-11,13,19,26H,12H2,1-2H3,(H,23,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.78614  SlogP: 4.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525333  Sterimol/B1: 2.4709  Sterimol/B2: 4.00726  Sterimol/B3: 4.29813
  Sterimol/B4: 9.01365  Sterimol/L: 20.7921 
 
 Surface and Volume Properties
  Accessible surface: 659.329  Positive charged surface: 451.371  Negative charged surface: 191.596  Volume: 361.875
  Hydrophobic surface: 525.856  Hydrophilic surface: 133.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.