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COMGENEX-ZINC04608280

 MMsINC code: MMs01152174
Type: Neutral
Formula: C19H24N4O4
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCC(OCC)=O)-c1cc(ccc1)C
InChI:   InChI=1/C19H24N4O4/c1-3-26-16(24)12-20-19(25)23-10-5-4-9-15(23)18-21-17(22-27-18)14-8-6-7-13(2)11-14/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,20,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -5.02854  SlogP: 2.94022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620688  Sterimol/B1: 2.01325  Sterimol/B2: 3.45807  Sterimol/B3: 4.32881
  Sterimol/B4: 11.871  Sterimol/L: 17.3348 
 
 Surface and Volume Properties
  Accessible surface: 668.288  Positive charged surface: 460.652  Negative charged surface: 207.636  Volume: 352.125
  Hydrophobic surface: 538.345  Hydrophilic surface: 129.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.