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NCID-ZINC04759117

 MMsINC code: MMs02401178
Type: Neutral
Formula: C25H34N2O4
SMILES:   OC(=O)C(NCCCCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H34N2O4/c28-24(29)22(20-14-8-6-9-15-20)26-18-12-4-2-1-3-5-13-19-27-23(25(30)31)21-16-10-7-11-17-21/h6-11,14-17,22-23,26-27H,1-5,12-13,18-19H2,(H,28,29)(H,30,31)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -5.00464  SlogP: 4.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276712  Sterimol/B1: 3.08619  Sterimol/B2: 3.39693  Sterimol/B3: 5.34916
  Sterimol/B4: 5.44811  Sterimol/L: 26.0358 
 
 Surface and Volume Properties
  Accessible surface: 821.303  Positive charged surface: 551.127  Negative charged surface: 270.175  Volume: 438.25
  Hydrophobic surface: 639.716  Hydrophilic surface: 181.587
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.