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NCID-ZINC01689422

 MMsINC code: MMs02321927
Type: Neutral
Formula: C21H26N2O4
SMILES:   OC(=O)C(NCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O4/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27)/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.25721  SlogP: 3.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357742  Sterimol/B1: 2.19862  Sterimol/B2: 3.38279  Sterimol/B3: 3.48503
  Sterimol/B4: 6.82192  Sterimol/L: 20.8549 
 
 Surface and Volume Properties
  Accessible surface: 705.636  Positive charged surface: 446.298  Negative charged surface: 259.338  Volume: 372
  Hydrophobic surface: 520.502  Hydrophilic surface: 185.134
 
 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: no related molecules available.