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COMGENEX-ZINC04571589

 MMsINC code: MMs01147248
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-28-20-14-8-9-17(15-20)21-16-22(23(27)24-18-10-4-2-5-11-18)26(25-21)19-12-6-3-7-13-19/h3,6-9,12-16,18H,2,4-5,10-11H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.75454  SlogP: 4.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419267  Sterimol/B1: 3.5203  Sterimol/B2: 3.82684  Sterimol/B3: 4.46451
  Sterimol/B4: 9.03735  Sterimol/L: 19.1837 
 
 Surface and Volume Properties
  Accessible surface: 676.291  Positive charged surface: 452.15  Negative charged surface: 224.14  Volume: 376.25
  Hydrophobic surface: 625.464  Hydrophilic surface: 50.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.