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IFLAB-ZINC04939770

 MMsINC code: MMs02067359
Type: Neutral
Formula: C18H22N2O4
SMILES:   O(CCCNC(CC(=O)Nc1cc2c(cc1)cccc2)C(O)=O)C
InChI:   InChI=1/C18H22N2O4/c1-24-10-4-9-19-16(18(22)23)12-17(21)20-15-8-7-13-5-2-3-6-14(13)11-15/h2-3,5-8,11,16,19H,4,9-10,12H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.45396  SlogP: 2.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077676  Sterimol/B1: 2.16529  Sterimol/B2: 3.29548  Sterimol/B3: 4.32435
  Sterimol/B4: 10.1326  Sterimol/L: 16.3808 
 
 Surface and Volume Properties
  Accessible surface: 618.033  Positive charged surface: 422.803  Negative charged surface: 185.913  Volume: 320.5
  Hydrophobic surface: 480.89  Hydrophilic surface: 137.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.