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PUBCHEM-ZINC06934308

 MMsINC code: MMs03907399
Type: Ionized
Formula: C19H21N2O4-
SMILES:   O=C1NC(=O)C2C1C(NC2\C=C\c1ccccc1)(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C19H22N2O4/c1-3-11(2)19(18(24)25)15-14(16(22)20-17(15)23)13(21-19)10-9-12-7-5-4-6-8-12/h4-11,13-15,21H,3H2,1-2H3,(H,24,25)(H,20,22,23)/p-1/b10-9+/t11-,13-,14+,15+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -3.50398  SlogP: 0.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145842  Sterimol/B1: 2.20388  Sterimol/B2: 3.52919  Sterimol/B3: 4.71613
  Sterimol/B4: 8.47337  Sterimol/L: 15.1162 
 
 Surface and Volume Properties
  Accessible surface: 573.188  Positive charged surface: 320.5  Negative charged surface: 252.688  Volume: 328.125
  Hydrophobic surface: 354.407  Hydrophilic surface: 218.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03907398
PUBCHEM-ZINC06934308