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PUBCHEM-ZINC01360735

 MMsINC code: MMs02799526
Type: Neutral
Formula: C22H23N5O
SMILES:   O=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1cc(ccc1)C#N
InChI:   InChI=1/C22H23N5O/c23-15-16-6-5-7-17(14-16)24-22(28)27(18-8-1-2-9-18)13-12-21-25-19-10-3-4-11-20(19)26-21/h3-7,10-11,14,18H,1-2,8-9,12-13H2,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -4.70994  SlogP: 4.45375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568737  Sterimol/B1: 3.26092  Sterimol/B2: 3.53683  Sterimol/B3: 3.80327
  Sterimol/B4: 8.23993  Sterimol/L: 20.177 
 
 Surface and Volume Properties
  Accessible surface: 662.682  Positive charged surface: 402.495  Negative charged surface: 260.188  Volume: 367.75
  Hydrophobic surface: 514.317  Hydrophilic surface: 148.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.