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PUBCHEM-ZINC05499395

MMsINC code: MMs03287800

Type: Ionized
Formula: C20H24N4O+2
SMILES:   O=C1c2c3[n+](-c4c1cccc4)c[nH]c3ccc2NCC[NH+](CC)CC
InChI:   InChI=1/C20H22N4O/c1-3-23(4-2)12-11-21-15-9-10-16-19-18(15)20(25)14-7-5-6-8-17(14)24(19)13-22-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -4.24975  SlogP: 1.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438175  Sterimol/B1: 2.43391  Sterimol/B2: 4.4919  Sterimol/B3: 4.98024
  Sterimol/B4: 6.87341  Sterimol/L: 17.1775 
 
 Surface and Volume Properties
  Accessible surface: 617.887  Positive charged surface: 449.426  Negative charged surface: 168.461  Volume: 343.75
  Hydrophobic surface: 446.619  Hydrophilic surface: 171.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03287797
PUBCHEM-ZINC05499395