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COMGENEX-ZINC04594292

 MMsINC code: MMs01151234
Type: Neutral
Formula: C23H21N3O5
SMILES:   o1c(ccc1C(=O)NCCc1ncccc1)CN1c2cc(ccc2OCC1=O)C(=O)C
InChI:   InChI=1/C23H21N3O5/c1-15(27)16-5-7-20-19(12-16)26(22(28)14-30-20)13-18-6-8-21(31-18)23(29)25-11-9-17-4-2-3-10-24-17/h2-8,10,12H,9,11,13-14H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.53514  SlogP: 3.04167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780573  Sterimol/B1: 2.20018  Sterimol/B2: 3.30616  Sterimol/B3: 4.85436
  Sterimol/B4: 11.1171  Sterimol/L: 18.552 
 
 Surface and Volume Properties
  Accessible surface: 708.386  Positive charged surface: 446.718  Negative charged surface: 261.668  Volume: 387.25
  Hydrophobic surface: 562.234  Hydrophilic surface: 146.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.