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PUBCHEM-ZINC05847368

MMsINC code: MMs03414507

Type: Ionized
Formula: C20H25N4O+
SMILES:   O=C(NCC[NH+](CC)CC)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C20H24N4O/c1-3-24(4-2)13-12-22-20(25)16-10-7-9-15-18(21)14-8-5-6-11-17(14)23-19(15)16/h5-11H,3-4,12-13H2,1-2H3,(H2,21,23)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -4.21503  SlogP: 1.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283198  Sterimol/B1: 3.07661  Sterimol/B2: 3.62334  Sterimol/B3: 4.33082
  Sterimol/B4: 8.12957  Sterimol/L: 16.0004 
 
 Surface and Volume Properties
  Accessible surface: 618.716  Positive charged surface: 410.41  Negative charged surface: 196.934  Volume: 346.75
  Hydrophobic surface: 467.81  Hydrophilic surface: 150.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03414506
PUBCHEM-ZINC05847368