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PUBCHEM-ZINC05979261

 MMsINC code: MMs03474647
Type: Tautomer
Formula: C20H23N3O4
SMILES:   o1cccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,16-17H,3-4,11-12H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.80668  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144245  Sterimol/B1: 2.23698  Sterimol/B2: 3.54346  Sterimol/B3: 6.00835
  Sterimol/B4: 7.55342  Sterimol/L: 16.5194 
 
 Surface and Volume Properties
  Accessible surface: 616.551  Positive charged surface: 405.334  Negative charged surface: 211.217  Volume: 354.125
  Hydrophobic surface: 449.387  Hydrophilic surface: 167.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03474646
PUBCHEM-ZINC05979261