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PUBCHEM-ZINC04634850

 MMsINC code: MMs03143805
Type: Ionized
Formula: C19H21N2O3-
SMILES:   O=C(CC(n1ccnc1)C(=O)[O-])c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C19H22N2O3/c22-18(12-17(19(23)24)21-11-10-20-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14,17H,1-5,12H2,(H,23,24)/p-1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -5.06855  SlogP: 2.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602584  Sterimol/B1: 2.66876  Sterimol/B2: 3.69453  Sterimol/B3: 3.88216
  Sterimol/B4: 6.08135  Sterimol/L: 18.1959 
 
 Surface and Volume Properties
  Accessible surface: 584.364  Positive charged surface: 380.991  Negative charged surface: 203.373  Volume: 323.75
  Hydrophobic surface: 448.045  Hydrophilic surface: 136.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03143804
PUBCHEM-ZINC04634850