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PUBCHEM-ZINC05130735

 MMsINC code: MMs03206494
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CC)c1ccc(NC(C(=O)N\N=C\c2cccc(CC=C)c2O)C)cc1
InChI:   InChI=1/C21H25N3O3/c1-4-7-16-8-6-9-17(20(16)25)14-22-24-21(26)15(3)23-18-10-12-19(13-11-18)27-5-2/h4,6,8-15,23,25H,1,5,7H2,2-3H3,(H,24,26)/b22-14+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.86206  SlogP: 3.47007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326832  Sterimol/B1: 2.15143  Sterimol/B2: 4.83799  Sterimol/B3: 5.29294
  Sterimol/B4: 5.44692  Sterimol/L: 21.82 
 
 Surface and Volume Properties
  Accessible surface: 704.081  Positive charged surface: 453.36  Negative charged surface: 250.721  Volume: 372
  Hydrophobic surface: 501.469  Hydrophilic surface: 202.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.