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NCID-ZINC05810115

 MMsINC code: MMs02499812
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1N(CC2C(CC(=O)CC2)C1C(OC)=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N2O4/c1-27-21(26)19-17-10-15(24)7-6-14(17)12-23(20(19)25)9-8-13-11-22-18-5-3-2-4-16(13)18/h2-5,11,14,17,19,22H,6-10,12H2,1H3/t14-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.68834  SlogP: 2.32717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726289  Sterimol/B1: 2.39671  Sterimol/B2: 3.24515  Sterimol/B3: 4.39656
  Sterimol/B4: 8.96587  Sterimol/L: 16.2473 
 
 Surface and Volume Properties
  Accessible surface: 611.986  Positive charged surface: 413.04  Negative charged surface: 194.657  Volume: 350.625
  Hydrophobic surface: 480.182  Hydrophilic surface: 131.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.