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PUBCHEM-ZINC05818343

 MMsINC code: MMs03397504
Type: Ionized
Formula: C17H24N3O+
SMILES:   OC(C[NH+]1CCc2n(C)c(nc2C1)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H23N3O/c1-12-4-6-14(7-5-12)17-18-15-11-20(10-13(2)21)9-8-16(15)19(17)3/h4-7,13,21H,8-11H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -3.50413  SlogP: 1.34289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423842  Sterimol/B1: 3.03856  Sterimol/B2: 3.47497  Sterimol/B3: 3.50697
  Sterimol/B4: 5.42808  Sterimol/L: 18.0436 
 
 Surface and Volume Properties
  Accessible surface: 561.678  Positive charged surface: 429.946  Negative charged surface: 131.732  Volume: 303
  Hydrophobic surface: 471.13  Hydrophilic surface: 90.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03397503
PUBCHEM-ZINC05818343