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ASINEX-ZINC03947221

 MMsINC code: MMs00294655
Type: Ionized
Formula: C18H26N3O+
SMILES:   Oc1c2cc(ccc2nc(C)c1C[NH+]1CCN(CC1)C)CC
InChI:   InChI=1/C18H25N3O/c1-4-14-5-6-17-15(11-14)18(22)16(13(2)19-17)12-21-9-7-20(3)8-10-21/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -2.80779  SlogP: 1.40789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800244  Sterimol/B1: 2.36432  Sterimol/B2: 3.18709  Sterimol/B3: 4.33366
  Sterimol/B4: 9.10857  Sterimol/L: 15.2174 
 
 Surface and Volume Properties
  Accessible surface: 575.262  Positive charged surface: 456.803  Negative charged surface: 113.335  Volume: 315.375
  Hydrophobic surface: 499.3  Hydrophilic surface: 75.962
 
 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:


MMs00294654
ASINEX-ZINC03947221