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PUBCHEM-ZINC04756383

 MMsINC code: MMs03166554
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(Cc1ccccc1)C(=O)NCCCC)C
InChI:   InChI=1/C22H26N4O2/c1-3-4-14-23-22(28)26(15-17-10-6-5-7-11-17)16(2)20-24-19-13-9-8-12-18(19)21(27)25-20/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,28)(H,24,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.23856  SlogP: 4.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893002  Sterimol/B1: 2.40638  Sterimol/B2: 3.63277  Sterimol/B3: 3.76733
  Sterimol/B4: 11.8874  Sterimol/L: 14.9997 
 
 Surface and Volume Properties
  Accessible surface: 663.488  Positive charged surface: 418.794  Negative charged surface: 244.694  Volume: 379.75
  Hydrophobic surface: 528.996  Hydrophilic surface: 134.492
 
 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.