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PUBCHEM-ZINC03622433

 MMsINC code: MMs03024684
Type: Ionized
Formula: C18H23N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc(OCC)ccn1
InChI:   InChI=1/C18H22N4O3/c1-2-23-17-5-6-19-18(20-17)22-9-7-21(8-10-22)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.25108  SlogP: 0.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672889  Sterimol/B1: 2.37224  Sterimol/B2: 3.83517  Sterimol/B3: 4.05685
  Sterimol/B4: 8.67709  Sterimol/L: 17.3472 
 
 Surface and Volume Properties
  Accessible surface: 623.945  Positive charged surface: 490.934  Negative charged surface: 133.011  Volume: 332.75
  Hydrophobic surface: 476.59  Hydrophilic surface: 147.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03024683
PUBCHEM-ZINC03622433