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IFLAB-ZINC04318019

 MMsINC code: MMs02040849
Type: Neutral
Formula: C20H25N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COCC=C)NCCc1ccccc1)C
InChI:   InChI=1/C20H25N5O4/c1-3-11-29-13-15(26)12-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-10-9-14-7-5-4-6-8-14/h3-8,15,26H,1,9-13H2,2H3,(H,21,22)(H,23,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.45822  SlogP: 1.66717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737923  Sterimol/B1: 2.80998  Sterimol/B2: 3.35981  Sterimol/B3: 4.68883
  Sterimol/B4: 11.6105  Sterimol/L: 17.4584 
 
 Surface and Volume Properties
  Accessible surface: 719.202  Positive charged surface: 490.819  Negative charged surface: 228.382  Volume: 382.5
  Hydrophobic surface: 479.682  Hydrophilic surface: 239.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.