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PUBCHEM-ZINC05585334

 MMsINC code: MMs03314490
Type: Neutral
Formula: C23H24N4O
SMILES:   O(CC=C)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H24N4O/c1-4-13-28-22-15-19(27(5-2)6-3)12-11-17(22)14-18(16-24)23-25-20-9-7-8-10-21(20)26-23/h4,7-12,14-15H,1,5-6,13H2,2-3H3,(H,25,26)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -5.39908  SlogP: 5.03808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194806  Sterimol/B1: 2.1731  Sterimol/B2: 2.41748  Sterimol/B3: 6.16455
  Sterimol/B4: 10.6282  Sterimol/L: 14.9115 
 
 Surface and Volume Properties
  Accessible surface: 670.675  Positive charged surface: 414.274  Negative charged surface: 256.4  Volume: 381.875
  Hydrophobic surface: 454.295  Hydrophilic surface: 216.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.