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ASINEX-ZINC04914843

 MMsINC code: MMs00404316
Type: Neutral
Formula: C23H25N5O3
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(=O)C)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H25N5O3/c1-16(29)17-7-9-18(10-8-17)24-22(31)20-15-21(30)26-23(25-20)28-13-11-27(12-14-28)19-5-3-2-4-6-19/h2-10,20H,11-15H2,1H3,(H,24,31)(H,25,26,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.19047  SlogP: 1.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086277  Sterimol/B1: 2.88033  Sterimol/B2: 3.93844  Sterimol/B3: 3.97575
  Sterimol/B4: 10.221  Sterimol/L: 16.6924 
 
 Surface and Volume Properties
  Accessible surface: 699.676  Positive charged surface: 444.86  Negative charged surface: 254.815  Volume: 395.625
  Hydrophobic surface: 529.361  Hydrophilic surface: 170.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.