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CHEMDIV-ZINC00215215

 MMsINC code: MMs00841615
Type: Ionized
Formula: C16H19N2O3-
SMILES:   O=C(Nc1ccc(N(C)C)cc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -1.70213  SlogP: 1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052035  Sterimol/B1: 2.61929  Sterimol/B2: 3.44853  Sterimol/B3: 3.77701
  Sterimol/B4: 6.56233  Sterimol/L: 15.1192 
 
 Surface and Volume Properties
  Accessible surface: 517.743  Positive charged surface: 359.671  Negative charged surface: 158.073  Volume: 282.375
  Hydrophobic surface: 404.861  Hydrophilic surface: 112.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00841614
CHEMDIV-ZINC00215215