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PUBCHEM-ZINC02179737

 MMsINC code: MMs02881995
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C/1N(c2ccccc2)C(=N\C\1=C\c1ccccc1)NC1CCCCC1
InChI:   InChI=1/C22H23N3O/c26-21-20(16-17-10-4-1-5-11-17)24-22(23-18-12-6-2-7-13-18)25(21)19-14-8-3-9-15-19/h1,3-5,8-11,14-16,18H,2,6-7,12-13H2,(H,23,24)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -5.76353  SlogP: 4.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794603  Sterimol/B1: 3.35014  Sterimol/B2: 3.46767  Sterimol/B3: 3.66624
  Sterimol/B4: 9.10027  Sterimol/L: 16.5703 
 
 Surface and Volume Properties
  Accessible surface: 626.284  Positive charged surface: 405.914  Negative charged surface: 220.37  Volume: 350.125
  Hydrophobic surface: 591.821  Hydrophilic surface: 34.463
 
 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.