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ENAMINE-ZINC06053021

 MMsINC code: MMs01652068
Type: Ionized
Formula: C24H23N2O5-
SMILES:   O(CC)c1cc(ccc1OCC(=O)N(C)C)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C24H24N2O5/c1-4-30-22-13-16(10-12-21(22)31-15-23(27)26(2)3)9-11-17-14-19(24(28)29)18-7-5-6-8-20(18)25-17/h5-14H,4,15H2,1-3H3,(H,28,29)/p-1/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.457 g/mol  logS: -5.09802  SlogP: 2.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207236  Sterimol/B1: 2.44114  Sterimol/B2: 2.9798  Sterimol/B3: 4.10357
  Sterimol/B4: 10.9135  Sterimol/L: 21.7684 
 
 Surface and Volume Properties
  Accessible surface: 751.266  Positive charged surface: 478.485  Negative charged surface: 268.109  Volume: 404.625
  Hydrophobic surface: 578.872  Hydrophilic surface: 172.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01652067
ENAMINE-ZINC06053021