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PUBCHEM-ZINC04075116

 MMsINC code: MMs03088927
Type: Neutral
Formula: C22H21N3O3
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCc1ncccc1)C
InChI:   InChI=1/C22H21N3O3/c1-16-10-11-19(28-16)15-20(25-21(26)17-7-3-2-4-8-17)22(27)24-14-12-18-9-5-6-13-23-18/h2-11,13,15H,12,14H2,1H3,(H,24,27)(H,25,26)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.83196  SlogP: 3.11279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353714  Sterimol/B1: 2.98697  Sterimol/B2: 3.92496  Sterimol/B3: 4.10295
  Sterimol/B4: 8.64782  Sterimol/L: 18.2521 
 
 Surface and Volume Properties
  Accessible surface: 683.58  Positive charged surface: 410.277  Negative charged surface: 273.303  Volume: 367.125
  Hydrophobic surface: 607.746  Hydrophilic surface: 75.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.