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ENAMINE-ZINC03305636

 MMsINC code: MMs01360963
Type: Neutral
Formula: C18H25N4O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccn1)c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4O3/c1-24-16-3-5-17(6-4-16)25-14-15(23)13-21-9-11-22(12-10-21)18-19-7-2-8-20-18/h2-8,15,23H,9-14H2,1H3/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -2.53179  SlogP: -0.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232891  Sterimol/B1: 2.72628  Sterimol/B2: 3.28106  Sterimol/B3: 3.64289
  Sterimol/B4: 5.01739  Sterimol/L: 22.6888 
 
 Surface and Volume Properties
  Accessible surface: 644.372  Positive charged surface: 524.713  Negative charged surface: 119.659  Volume: 342.25
  Hydrophobic surface: 548.87  Hydrophilic surface: 95.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01360964
ENAMINE-ZINC03305636