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PUBCHEM-ZINC05799338

 MMsINC code: MMs03391042
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(CCC)c1ccc(cc1OC)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-3-14-28-19-10-8-16(15-20(19)27-2)9-11-22(26)23-13-12-21-24-17-6-4-5-7-18(17)25-21/h4-11,15H,3,12-14H2,1-2H3,(H,23,26)(H,24,25)/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.74746  SlogP: 3.73237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602809  Sterimol/B1: 2.40005  Sterimol/B2: 2.72584  Sterimol/B3: 5.06293
  Sterimol/B4: 11.2098  Sterimol/L: 18.1663 
 
 Surface and Volume Properties
  Accessible surface: 721.123  Positive charged surface: 513.043  Negative charged surface: 208.08  Volume: 376.875
  Hydrophobic surface: 609.652  Hydrophilic surface: 111.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.