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PUBCHEM-ZINC05701761

 MMsINC code: MMs03353632
Type: Neutral
Formula: C18H25N4O2+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)CC)cc1
InChI:   InChI=1/C18H24N4O2/c1-2-18(23)19-13-5-6-16-15(10-13)20-17-12-21(7-8-22(16)17)11-14-4-3-9-24-14/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)=108.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -2.63255  SlogP: 2.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222199  Sterimol/B1: 2.5017  Sterimol/B2: 2.84417  Sterimol/B3: 3.39771
  Sterimol/B4: 7.49664  Sterimol/L: 18.5366 
 
 Surface and Volume Properties
  Accessible surface: 608.012  Positive charged surface: 494.782  Negative charged surface: 113.23  Volume: 323.75
  Hydrophobic surface: 482.185  Hydrophilic surface: 125.827
 
 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.