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CHEMDIV-ZINC02912581

 MMsINC code: MMs00889624
Type: Neutral
Formula: C22H25N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H25N3O2/c1-16-8-10-17(11-9-16)12-13-23-21(26)18-5-4-14-25(15-18)22-24-19-6-2-3-7-20(19)27-22/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.32876  SlogP: 3.71149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298272  Sterimol/B1: 2.58532  Sterimol/B2: 4.03631  Sterimol/B3: 5.18608
  Sterimol/B4: 7.22581  Sterimol/L: 20.0571 
 
 Surface and Volume Properties
  Accessible surface: 682.735  Positive charged surface: 451.007  Negative charged surface: 231.728  Volume: 365.25
  Hydrophobic surface: 599.987  Hydrophilic surface: 82.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.