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PUBCHEM-ZINC04180309

 MMsINC code: MMs03096665
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/p-1/t11-,12+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -1.19394  SlogP: -0.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972526  Sterimol/B1: 2.4173  Sterimol/B2: 4.16813  Sterimol/B3: 4.56172
  Sterimol/B4: 5.49203  Sterimol/L: 17.0853 
 
 Surface and Volume Properties
  Accessible surface: 547.063  Positive charged surface: 372.363  Negative charged surface: 174.7  Volume: 304.25
  Hydrophobic surface: 392.411  Hydrophilic surface: 154.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03096664
PUBCHEM-ZINC04180309