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PUBCHEM-ZINC06205662

 MMsINC code: MMs03613394
Type: Neutral
Formula: C22H30N4O3
SMILES:   O(CCN(CC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C)C(=O)NCC)C
InChI:   InChI=1/C22H30N4O3/c1-4-23-22(28)25(14-15-29-3)16-20(27)26-13-12-24-11-5-6-19(24)21(26)18-9-7-17(2)8-10-18/h5-11,21H,4,12-16H2,1-3H3,(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -2.68348  SlogP: 2.76792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340179  Sterimol/B1: 2.31109  Sterimol/B2: 4.58581  Sterimol/B3: 7.47383
  Sterimol/B4: 8.74893  Sterimol/L: 14.9714 
 
 Surface and Volume Properties
  Accessible surface: 678.685  Positive charged surface: 509.429  Negative charged surface: 169.256  Volume: 401
  Hydrophobic surface: 595.217  Hydrophilic surface: 83.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.