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PUBCHEM-ZINC01854267

 MMsINC code: MMs02827499
Type: Ionized
Formula: C18H23N4O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCC(N(C)c2ncccn2)CC1
InChI:   InChI=1/C18H22N4O2/c1-21(18-19-7-2-8-20-18)15-5-9-22(10-6-15)12-14-3-4-16-17(11-14)24-13-23-16/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -2.96577  SlogP: 1.1554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746571  Sterimol/B1: 1.98903  Sterimol/B2: 4.05838  Sterimol/B3: 4.10088
  Sterimol/B4: 6.32785  Sterimol/L: 18.7657 
 
 Surface and Volume Properties
  Accessible surface: 594.01  Positive charged surface: 480.474  Negative charged surface: 113.536  Volume: 323
  Hydrophobic surface: 502.264  Hydrophilic surface: 91.746
 
 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:


MMs02827498
PUBCHEM-ZINC01854267