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PUBCHEM-ZINC06268577

 MMsINC code: MMs03649390
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ncccc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-15-7-6-11-23-20(15)21(25-12-5-4-10-19(25)22(26)27)17-13-16-8-2-3-9-18(16)24-14-17/h2-3,6-9,11,13-14,19,21H,4-5,10,12H2,1H3,(H,26,27)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.41801  SlogP: 4.06222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241114  Sterimol/B1: 3.57495  Sterimol/B2: 5.59915  Sterimol/B3: 5.86517
  Sterimol/B4: 6.04248  Sterimol/L: 14.1956 
 
 Surface and Volume Properties
  Accessible surface: 578.375  Positive charged surface: 366.381  Negative charged surface: 207.095  Volume: 350.5
  Hydrophobic surface: 486.392  Hydrophilic surface: 91.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03649391
PUBCHEM-ZINC06268577