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COMGENEX-ZINC06739543

 MMsINC code: MMs01198422
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C(NCCCCCC)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O3/c1-2-3-4-7-13-24-23(27)15-20(17-9-8-10-18(14-17)26(28)29)21-16-25-22-12-6-5-11-19(21)22/h5-6,8-12,14,16,20,25H,2-4,7,13,15H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.27163  SlogP: 5.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079143  Sterimol/B1: 3.97233  Sterimol/B2: 4.10242  Sterimol/B3: 4.83347
  Sterimol/B4: 8.58241  Sterimol/L: 20.4044 
 
 Surface and Volume Properties
  Accessible surface: 715.457  Positive charged surface: 434.056  Negative charged surface: 277.464  Volume: 392.375
  Hydrophobic surface: 536.847  Hydrophilic surface: 178.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.