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CHEMBRIDGE-ZINC01815895

 MMsINC code: MMs00698674
Type: Neutral
Formula: C23H21N3O6
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCO)-c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C23H21N3O6/c27-13-5-12-24-23(29)20(25-22(28)16-6-2-1-3-7-16)15-19-10-11-21(32-19)17-8-4-9-18(14-17)26(30)31/h1-4,6-11,14-15,27H,5,12-13H2,(H,24,29)(H,25,28)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.436 g/mol  logS: -6.97906  SlogP: 3.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483168  Sterimol/B1: 3.11611  Sterimol/B2: 4.30712  Sterimol/B3: 6.4927
  Sterimol/B4: 6.57599  Sterimol/L: 18.842 
 
 Surface and Volume Properties
  Accessible surface: 683.706  Positive charged surface: 366.921  Negative charged surface: 316.784  Volume: 397.75
  Hydrophobic surface: 507.683  Hydrophilic surface: 176.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.