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PUBCHEM-ZINC05529303

 MMsINC code: MMs03299170
Type: Ionized
Formula: C20H19N2O3-
SMILES:   Oc1ccc(\N=C\C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1C(=O)[O-]
InChI:   InChI=1/C20H20N2O3/c1-20(2)15-6-4-5-7-16(15)22(3)18(20)10-11-21-13-8-9-17(23)14(12-13)19(24)25/h4-12,23H,1-3H3,(H,24,25)/p-1/b18-10+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -4.29015  SlogP: 2.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710619  Sterimol/B1: 2.81355  Sterimol/B2: 3.47538  Sterimol/B3: 4.66813
  Sterimol/B4: 6.47314  Sterimol/L: 17.1724 
 
 Surface and Volume Properties
  Accessible surface: 586.466  Positive charged surface: 335.087  Negative charged surface: 251.378  Volume: 329.125
  Hydrophobic surface: 423.233  Hydrophilic surface: 163.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03299169
PUBCHEM-ZINC05529303