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PUBCHEM-ZINC01092559

 MMsINC code: MMs02768092
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(CC)c1cccc(\C=C(\C(=O)NCCc2c3c([nH]c2)cccc3)/C#N)c1O
InChI:   InChI=1/C22H21N3O3/c1-2-28-20-9-5-6-15(21(20)26)12-17(13-23)22(27)24-11-10-16-14-25-19-8-4-3-7-18(16)19/h3-9,12,14,25-26H,2,10-11H2,1H3,(H,24,27)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.5587  SlogP: 3.53805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356821  Sterimol/B1: 2.96805  Sterimol/B2: 3.0367  Sterimol/B3: 5.0824
  Sterimol/B4: 5.36923  Sterimol/L: 22.4322 
 
 Surface and Volume Properties
  Accessible surface: 689.87  Positive charged surface: 421.267  Negative charged surface: 264.047  Volume: 366.5
  Hydrophobic surface: 472.219  Hydrophilic surface: 217.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.