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ASINEX-ZINC04903379

 MMsINC code: MMs00399881
Type: Neutral
Formula: C23H27N3O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCCC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3O2/c1-4-5-8-20(27)25-21(17-9-12-18(13-10-17)26(2)3)19-14-11-16-7-6-15-24-22(16)23(19)28/h6-7,9-15,21,28H,4-5,8H2,1-3H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.69248  SlogP: 4.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132133  Sterimol/B1: 3.61438  Sterimol/B2: 4.52323  Sterimol/B3: 4.53142
  Sterimol/B4: 9.41706  Sterimol/L: 17.6302 
 
 Surface and Volume Properties
  Accessible surface: 682.847  Positive charged surface: 496.532  Negative charged surface: 180.9  Volume: 385.875
  Hydrophobic surface: 582.537  Hydrophilic surface: 100.31
 
 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.