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PUBCHEM-ZINC05286556

 MMsINC code: MMs03233689
Type: Ionized
Formula: C21H25N4O+
SMILES:   Oc1ccc(cc1)\C=N\c1nc2c(n1CC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C21H24N4O/c26-18-10-8-17(9-11-18)16-22-21-23-19-6-2-3-7-20(19)25(21)15-14-24-12-4-1-5-13-24/h2-3,6-11,16,26H,1,4-5,12-15H2/p+1/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.49077  SlogP: 2.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430696  Sterimol/B1: 2.54373  Sterimol/B2: 3.18183  Sterimol/B3: 3.53221
  Sterimol/B4: 11.913  Sterimol/L: 15.6937 
 
 Surface and Volume Properties
  Accessible surface: 642.402  Positive charged surface: 441.738  Negative charged surface: 200.664  Volume: 359.5
  Hydrophobic surface: 529.077  Hydrophilic surface: 113.325
 
 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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Parent related molecule:


MMs03233688
PUBCHEM-ZINC05286556