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PUBCHEM-ZINC06693498

 MMsINC code: MMs03841278
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1CCN(CC1)C(=O)C=1C(C2C(=NC=1C)CCCC2=O)c1cc(O)ccc1
InChI:   InChI=1/C21H24N2O4/c1-13-18(21(26)23-8-10-27-11-9-23)19(14-4-2-5-15(24)12-14)20-16(22-13)6-3-7-17(20)25/h2,4-5,12,19-20,24H,3,6-11H2,1H3/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=80.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.65614  SlogP: 2.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236875  Sterimol/B1: 2.15865  Sterimol/B2: 3.15976  Sterimol/B3: 6.36689
  Sterimol/B4: 8.76864  Sterimol/L: 13.7505 
 
 Surface and Volume Properties
  Accessible surface: 590.795  Positive charged surface: 420.55  Negative charged surface: 170.245  Volume: 351.125
  Hydrophobic surface: 474.87  Hydrophilic surface: 115.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03841279
PUBCHEM-ZINC06693498


MMs03841280
PUBCHEM-ZINC06693498