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CHEMDIV-ZINC06894425

 MMsINC code: MMs01056034
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C19H20N2O3/c1-12-3-8-15-16(18(19(22)23)21-17(15)9-12)11-20-10-13-4-6-14(24-2)7-5-13/h3-9,20-21H,10-11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.8298  SlogP: 4.00572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818081  Sterimol/B1: 2.48109  Sterimol/B2: 2.67022  Sterimol/B3: 4.51273
  Sterimol/B4: 9.37465  Sterimol/L: 16.9901 
 
 Surface and Volume Properties
  Accessible surface: 602.033  Positive charged surface: 390.72  Negative charged surface: 207.388  Volume: 318.375
  Hydrophobic surface: 456.163  Hydrophilic surface: 145.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.