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NCID-ZINC01687678

 MMsINC code: MMs02320374
Type: Neutral
Formula: C20H24N2O4
SMILES:   OC(=O)C(NCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N2O4/c23-19(24)17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20(25)26)16-11-5-2-6-12-16/h1-6,9-12,17-18,21-22H,7-8,13-14H2,(H,23,24)(H,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.05544  SlogP: 2.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657883  Sterimol/B1: 2.80124  Sterimol/B2: 2.97272  Sterimol/B3: 5.70398
  Sterimol/B4: 5.89547  Sterimol/L: 19.9871 
 
 Surface and Volume Properties
  Accessible surface: 668.009  Positive charged surface: 412.136  Negative charged surface: 255.873  Volume: 350.5
  Hydrophobic surface: 487.059  Hydrophilic surface: 180.95
 
 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.