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NCID-ZINC01687668

 MMsINC code: MMs02320365
Type: Neutral
Formula: C19H22N2O4
SMILES:   OC(=O)C(NCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H22N2O4/c22-18(23)16(14-8-3-1-4-9-14)20-12-7-13-21-17(19(24)25)15-10-5-2-6-11-15/h1-6,8-11,16-17,20-21H,7,12-13H2,(H,22,23)(H,24,25)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -2.85367  SlogP: 2.3985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514021  Sterimol/B1: 2.19816  Sterimol/B2: 3.38925  Sterimol/B3: 3.51226
  Sterimol/B4: 6.83278  Sterimol/L: 18.3559 
 
 Surface and Volume Properties
  Accessible surface: 645.524  Positive charged surface: 392.455  Negative charged surface: 253.068  Volume: 333.125
  Hydrophobic surface: 460.389  Hydrophilic surface: 185.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02320366
NCID-ZINC01687668