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CHEMDIV-ZINC02926117

 MMsINC code: MMs00892417
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O3/c1-25-16-7-5-15(6-8-16)23-13-22-18-11-14(4-9-19(18)23)20(24)21-12-17-3-2-10-26-17/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.41398  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030082  Sterimol/B1: 2.15384  Sterimol/B2: 2.51098  Sterimol/B3: 4.11025
  Sterimol/B4: 8.60454  Sterimol/L: 19.0469 
 
 Surface and Volume Properties
  Accessible surface: 636.072  Positive charged surface: 441.54  Negative charged surface: 194.532  Volume: 337.875
  Hydrophobic surface: 545.957  Hydrophilic surface: 90.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.