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ASINEX-ZINC04318017

 MMsINC code: MMs00325435
Type: Neutral
Formula: C20H25N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COCC=C)N(Cc1ccccc1)C)C
InChI:   InChI=1/C20H25N5O4/c1-4-10-29-13-15(26)12-25-16-17(24(3)20(28)22-18(16)27)21-19(25)23(2)11-14-8-6-5-7-9-14/h4-9,15,26H,1,10-13H2,2-3H3,(H,22,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.5277  SlogP: 1.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11407  Sterimol/B1: 2.56221  Sterimol/B2: 3.9962  Sterimol/B3: 5.09889
  Sterimol/B4: 11.9188  Sterimol/L: 15.6803 
 
 Surface and Volume Properties
  Accessible surface: 684.062  Positive charged surface: 474.66  Negative charged surface: 209.402  Volume: 378.5
  Hydrophobic surface: 463.921  Hydrophilic surface: 220.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.