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PUBCHEM-ZINC05432067

 MMsINC code: MMs03268280
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)C(CCC)C
InChI:   InChI=1/C22H25N3O2/c1-3-6-16(2)17-9-11-19(12-10-17)27-15-22(26)25-24-14-18-13-23-21-8-5-4-7-20(18)21/h4-5,7-14,16,23H,3,6,15H2,1-2H3,(H,25,26)/b24-14+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -6.43967  SlogP: 4.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213206  Sterimol/B1: 2.44663  Sterimol/B2: 3.80444  Sterimol/B3: 5.80828
  Sterimol/B4: 5.85942  Sterimol/L: 22.9825 
 
 Surface and Volume Properties
  Accessible surface: 700.63  Positive charged surface: 437.988  Negative charged surface: 256.864  Volume: 369.375
  Hydrophobic surface: 518.501  Hydrophilic surface: 182.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.