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ASINEX-ZINC04190695

 MMsINC code: MMs00316802
Type: Ionized
Formula: C18H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+](CC)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H27N5O/c1-3-22(4-2)17(14-10-12-16(24)13-11-14)18-19-20-21-23(18)15-8-6-5-7-9-15/h10-13,15,17,24H,3-9H2,1-2H3/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -2.43986  SlogP: 2.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161244  Sterimol/B1: 2.63271  Sterimol/B2: 5.31547  Sterimol/B3: 5.67111
  Sterimol/B4: 7.0746  Sterimol/L: 14.0234 
 
 Surface and Volume Properties
  Accessible surface: 579.404  Positive charged surface: 398.108  Negative charged surface: 147.647  Volume: 343.125
  Hydrophobic surface: 458.272  Hydrophilic surface: 121.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00316801
ASINEX-ZINC04190695