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COMGENEX-ZINC06690244

 MMsINC code: MMs01185527
Type: Neutral
Formula: C20H22N4O5
SMILES:   o1cccc1C(=O)NCc1nc2cc(ccc2n1CCN1CCOCC1)C(O)=O
InChI:   InChI=1/C20H22N4O5/c25-19(17-2-1-9-29-17)21-13-18-22-15-12-14(20(26)27)3-4-16(15)24(18)6-5-23-7-10-28-11-8-23/h1-4,9,12H,5-8,10-11,13H2,(H,21,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -3.35478  SlogP: 2.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134682  Sterimol/B1: 2.097  Sterimol/B2: 3.4044  Sterimol/B3: 5.28747
  Sterimol/B4: 10.071  Sterimol/L: 17.0719 
 
 Surface and Volume Properties
  Accessible surface: 659.793  Positive charged surface: 425.444  Negative charged surface: 234.349  Volume: 367.25
  Hydrophobic surface: 471.468  Hydrophilic surface: 188.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.