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PUBCHEM-ZINC05898406

 MMsINC code: MMs03434787
Type: Neutral
Formula: C18H25N4O3+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(OCC)=O)cc1
InChI:   InChI=1/C18H24N4O3/c1-2-24-18(23)19-13-5-6-16-15(10-13)20-17-12-21(7-8-22(16)17)11-14-4-3-9-25-14/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,19,23)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -2.82745  SlogP: 2.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193659  Sterimol/B1: 3.07126  Sterimol/B2: 3.17699  Sterimol/B3: 3.19757
  Sterimol/B4: 7.0723  Sterimol/L: 19.4878 
 
 Surface and Volume Properties
  Accessible surface: 632.71  Positive charged surface: 513.041  Negative charged surface: 119.669  Volume: 333.5
  Hydrophobic surface: 484.826  Hydrophilic surface: 147.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.