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ASINEX-ZINC01338788

 MMsINC code: MMs00239202
Type: Neutral
Formula: C18H27N5O
SMILES:   O=C(NCCC=1CCCCC=1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H27N5O/c24-17(19-10-7-16-5-2-1-3-6-16)15-22-11-13-23(14-12-22)18-20-8-4-9-21-18/h4-5,8-9H,1-3,6-7,10-15H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -3.00354  SlogP: 1.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393863  Sterimol/B1: 2.81972  Sterimol/B2: 3.37421  Sterimol/B3: 4.07908
  Sterimol/B4: 6.10997  Sterimol/L: 20.3823 
 
 Surface and Volume Properties
  Accessible surface: 633.987  Positive charged surface: 531.728  Negative charged surface: 102.259  Volume: 335.625
  Hydrophobic surface: 543.185  Hydrophilic surface: 90.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00239203
ASINEX-ZINC01338788