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ASINEX-ZINC04375200

 MMsINC code: MMs00328079
Type: Neutral
Formula: C22H22N4O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C22H22N4O/c27-21(18-10-6-15-26(16-18)22-23-13-7-14-24-22)25-20-12-5-4-11-19(20)17-8-2-1-3-9-17/h1-5,7-9,11-14,18H,6,10,15-16H2,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.445 g/mol  logS: -5.54856  SlogP: 3.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511578  Sterimol/B1: 2.4099  Sterimol/B2: 2.7505  Sterimol/B3: 3.43821
  Sterimol/B4: 9.49151  Sterimol/L: 15.8332 
 
 Surface and Volume Properties
  Accessible surface: 594.694  Positive charged surface: 393.552  Negative charged surface: 197.185  Volume: 355.75
  Hydrophobic surface: 538.587  Hydrophilic surface: 56.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.