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ENAMINE-ZINC04561435

 MMsINC code: MMs01547269
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1cc(N2CCCC2)c(OC)cc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H22N4O2/c1-27-20-13-19(26-9-5-6-10-26)21(28-2)12-15(20)11-16(14-23)22-24-17-7-3-4-8-18(17)25-22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,24,25)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.85119  SlogP: 4.24448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347953  Sterimol/B1: 2.45903  Sterimol/B2: 2.70798  Sterimol/B3: 4.14288
  Sterimol/B4: 9.64062  Sterimol/L: 19.1152 
 
 Surface and Volume Properties
  Accessible surface: 653.064  Positive charged surface: 477.36  Negative charged surface: 175.704  Volume: 367.5
  Hydrophobic surface: 541.653  Hydrophilic surface: 111.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.