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ASINEX-ZINC00190340

 MMsINC code: MMs00088571
Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+]1CCCC1
InChI:   InChI=1/C18H23N3O/c1-3-15-13(2)18(14-8-4-5-9-16(14)19-15)20-17(22)12-21-10-6-7-11-21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.27702  SlogP: 1.72279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386735  Sterimol/B1: 2.33608  Sterimol/B2: 2.51846  Sterimol/B3: 3.95487
  Sterimol/B4: 9.60106  Sterimol/L: 15.6404 
 
 Surface and Volume Properties
  Accessible surface: 562.107  Positive charged surface: 406.054  Negative charged surface: 150.626  Volume: 312.125
  Hydrophobic surface: 472.366  Hydrophilic surface: 89.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00088570
ASINEX-ZINC00190340