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PUBCHEM-ZINC03285620

 MMsINC code: MMs03010953
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCN(CC1)c1ccc(cc1)C(NNC(=O)c1cc2nc(n(c2cc1)CC)C)=C
InChI:   InChI=1/C23H27N5O2/c1-4-28-17(3)24-21-15-19(7-10-22(21)28)23(29)26-25-16(2)18-5-8-20(9-6-18)27-11-13-30-14-12-27/h5-10,15,25H,2,4,11-14H2,1,3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.41008  SlogP: 3.37292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104362  Sterimol/B1: 2.15785  Sterimol/B2: 2.96815  Sterimol/B3: 3.69398
  Sterimol/B4: 5.89847  Sterimol/L: 22.3408 
 
 Surface and Volume Properties
  Accessible surface: 706.077  Positive charged surface: 457.658  Negative charged surface: 248.419  Volume: 399.125
  Hydrophobic surface: 544.292  Hydrophilic surface: 161.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.