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PUBCHEM-ZINC06167826

 MMsINC code: MMs03576471
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C/1N(c2ccc(cc2)C)C(=N\C\1=C/c1ccccc1)NC1CCCCC1
InChI:   InChI=1/C23H25N3O/c1-17-12-14-20(15-13-17)26-22(27)21(16-18-8-4-2-5-9-18)25-23(26)24-19-10-6-3-7-11-19/h2,4-5,8-9,12-16,19H,3,6-7,10-11H2,1H3,(H,24,25)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -6.23745  SlogP: 4.66102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885178  Sterimol/B1: 2.00999  Sterimol/B2: 3.51712  Sterimol/B3: 3.6117
  Sterimol/B4: 11.3292  Sterimol/L: 16.5119 
 
 Surface and Volume Properties
  Accessible surface: 660.747  Positive charged surface: 434.794  Negative charged surface: 225.952  Volume: 368.875
  Hydrophobic surface: 626.516  Hydrophilic surface: 34.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.