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IFLAB-ZINC04279939

 MMsINC code: MMs02035827
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(CC(=O)Nc1ccccc1)C(O)=O
InChI:   InChI=1/C20H24N2O5/c1-26-17-9-8-14(12-18(17)27-2)10-11-21-16(20(24)25)13-19(23)22-15-6-4-3-5-7-15/h3-9,12,16,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.1618  SlogP: 2.31787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499724  Sterimol/B1: 2.19198  Sterimol/B2: 2.67051  Sterimol/B3: 4.38453
  Sterimol/B4: 10.0398  Sterimol/L: 17.5828 
 
 Surface and Volume Properties
  Accessible surface: 685.096  Positive charged surface: 482.984  Negative charged surface: 202.112  Volume: 356.25
  Hydrophobic surface: 536.151  Hydrophilic surface: 148.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.