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PUBCHEM-ZINC02671954

 MMsINC code: MMs02908892
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(CC)c1cc(C)c(cc1)-c1nn(cc1\C=C(/C(=O)NC)\C#N)-c1ccccc1
InChI:   InChI=1/C23H22N4O2/c1-4-29-20-10-11-21(16(2)12-20)22-18(13-17(14-24)23(28)25-3)15-27(26-22)19-8-6-5-7-9-19/h5-13,15H,4H2,1-3H3,(H,25,28)/b17-13-

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Potential Energy
Epot(MMFF94)=129.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.82439  SlogP: 3.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420728  Sterimol/B1: 3.69799  Sterimol/B2: 3.95341  Sterimol/B3: 6.07168
  Sterimol/B4: 7.42318  Sterimol/L: 18.0686 
 
 Surface and Volume Properties
  Accessible surface: 676.247  Positive charged surface: 416.194  Negative charged surface: 260.053  Volume: 380.625
  Hydrophobic surface: 523.219  Hydrophilic surface: 153.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.