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PUBCHEM-ZINC05285373

MMsINC code: MMs03233091

Type: Ionized
Formula: C20H25N4O+
SMILES:   Oc1ccc(cc1)\C=N\c1nc2c(n1CC[NH+](CC)CC)cccc2
InChI:   InChI=1/C20H24N4O/c1-3-23(4-2)13-14-24-19-8-6-5-7-18(19)22-20(24)21-15-16-9-11-17(25)12-10-16/h5-12,15,25H,3-4,13-14H2,1-2H3/p+1/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -4.39104  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472799  Sterimol/B1: 2.42179  Sterimol/B2: 2.46771  Sterimol/B3: 4.5918
  Sterimol/B4: 10.9952  Sterimol/L: 15.9423 
 
 Surface and Volume Properties
  Accessible surface: 619.295  Positive charged surface: 413.133  Negative charged surface: 206.163  Volume: 352.875
  Hydrophobic surface: 475.867  Hydrophilic surface: 143.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03233090
PUBCHEM-ZINC05285373