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IBS-ZINC05348004

 MMsINC code: MMs01942811
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1CCCC1CN(C(=O)c1[nH]c2cc(OC)ccc2c1)Cc1occc1
InChI:   InChI=1/C20H22N2O4/c1-24-15-7-6-14-10-19(21-18(14)11-15)20(23)22(12-16-4-2-8-25-16)13-17-5-3-9-26-17/h2,4,6-8,10-11,17,21H,3,5,9,12-13H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.13271  SlogP: 3.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754425  Sterimol/B1: 3.21591  Sterimol/B2: 3.82025  Sterimol/B3: 5.16923
  Sterimol/B4: 7.41362  Sterimol/L: 17.6227 
 
 Surface and Volume Properties
  Accessible surface: 621.78  Positive charged surface: 410.236  Negative charged surface: 205.487  Volume: 338.625
  Hydrophobic surface: 564.981  Hydrophilic surface: 56.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.