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COMGENEX-ZINC06690357

 MMsINC code: MMs01185694
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C17H21N3O4/c1-11(21)18-7-6-16-19-14-9-12(17(22)23)4-5-15(14)20(16)10-13-3-2-8-24-13/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,21)(H,22,23)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -2.67024  SlogP: 0.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779074  Sterimol/B1: 2.93645  Sterimol/B2: 3.17739  Sterimol/B3: 3.89128
  Sterimol/B4: 7.77601  Sterimol/L: 16.2615 
 
 Surface and Volume Properties
  Accessible surface: 566.081  Positive charged surface: 381.871  Negative charged surface: 184.209  Volume: 313.875
  Hydrophobic surface: 411.289  Hydrophilic surface: 154.792
 
 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:


MMs01185693
COMGENEX-ZINC06690357