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CHEMBRIDGE-ZINC05028050

 MMsINC code: MMs00829017
Type: Neutral
Formula: C23H24N4O
SMILES:   O(C)c1cc(N2CCCCC2)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C23H24N4O/c1-16-6-9-20-21(12-16)26-23(25-20)18(15-24)13-17-7-8-19(14-22(17)28-2)27-10-4-3-5-11-27/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -5.4765  SlogP: 4.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108014  Sterimol/B1: 2.25994  Sterimol/B2: 2.96028  Sterimol/B3: 4.74792
  Sterimol/B4: 10.6945  Sterimol/L: 15.2066 
 
 Surface and Volume Properties
  Accessible surface: 645.541  Positive charged surface: 448.748  Negative charged surface: 196.793  Volume: 373.25
  Hydrophobic surface: 531.953  Hydrophilic surface: 113.588
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.