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PUBCHEM-ZINC06379172

 MMsINC code: MMs03692439
Type: Neutral
Formula: C22H23N3O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C22H23N3O3/c1-25(14-16-7-3-2-4-8-16)22(28)20(15-26)24-21(27)12-11-17-13-23-19-10-6-5-9-18(17)19/h2-13,20,23,26H,14-15H2,1H3,(H,24,27)/b12-11+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.95867  SlogP: 2.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643007  Sterimol/B1: 3.52104  Sterimol/B2: 3.55776  Sterimol/B3: 4.80494
  Sterimol/B4: 7.59975  Sterimol/L: 19.9037 
 
 Surface and Volume Properties
  Accessible surface: 678.617  Positive charged surface: 402.274  Negative charged surface: 270.22  Volume: 371.5
  Hydrophobic surface: 515.808  Hydrophilic surface: 162.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.