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ACROSORGANICS-ZINC04261927

 MMsINC code: MMs00017021
Type: Neutral
Formula: C17H21N4O+
SMILES:   O1c2c(N=C3C1=CC(=[N+](CC)CC)C=C3)c(N)cc(N)c2C
InChI:   InChI=1/C17H20N4O/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14/h6-9H,4-5H2,1-3H3,(H3,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.13837  SlogP: 2.57132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026848  Sterimol/B1: 2.28635  Sterimol/B2: 4.04454  Sterimol/B3: 4.30279
  Sterimol/B4: 5.63786  Sterimol/L: 15.926 
 
 Surface and Volume Properties
  Accessible surface: 540.939  Positive charged surface: 387.907  Negative charged surface: 153.033  Volume: 296.25
  Hydrophobic surface: 371.675  Hydrophilic surface: 169.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.