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PUBCHEM-ZINC05161534

 MMsINC code: MMs03216979
Type: Ionized
Formula: C17H23N4O+
SMILES:   Oc1cc2c3c(n(c2cc1)C)ccnc3NCCC[NH+](C)C
InChI:   InChI=1/C17H22N4O/c1-20(2)10-4-8-18-17-16-13-11-12(22)5-6-14(13)21(3)15(16)7-9-19-17/h5-7,9,11,22H,4,8,10H2,1-3H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -1.97837  SlogP: 1.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198761  Sterimol/B1: 2.90598  Sterimol/B2: 3.2668  Sterimol/B3: 4.5227
  Sterimol/B4: 7.67845  Sterimol/L: 16.6148 
 
 Surface and Volume Properties
  Accessible surface: 577.358  Positive charged surface: 455.516  Negative charged surface: 110.606  Volume: 305.25
  Hydrophobic surface: 447.382  Hydrophilic surface: 129.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03216978
PUBCHEM-ZINC05161534