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COMGENEX-ZINC06708993

 MMsINC code: MMs01190344
Type: Ionized
Formula: C18H20N3O4-
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)C1CC1)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C18H21N3O4/c22-17(11-3-4-11)19-9-16-20-14-8-12(18(23)24)5-6-15(14)21(16)10-13-2-1-7-25-13/h5-6,8,11,13H,1-4,7,9-10H2,(H,19,22)(H,23,24)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -2.91027  SlogP: 1.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163775  Sterimol/B1: 2.61176  Sterimol/B2: 4.85758  Sterimol/B3: 5.44262
  Sterimol/B4: 7.60134  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 575.392  Positive charged surface: 359.406  Negative charged surface: 215.985  Volume: 323.375
  Hydrophobic surface: 370.381  Hydrophilic surface: 205.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01190343
COMGENEX-ZINC06708993