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PUBCHEM-ZINC05311519

 MMsINC code: MMs03237338
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(C(=O)c1cc2c([nH]c(C)c2C)cc1)CC[NH+](CC)CC
InChI:   InChI=1/C17H24N2O2/c1-5-19(6-2)9-10-21-17(20)14-7-8-16-15(11-14)12(3)13(4)18-16/h7-8,11,18H,5-6,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.05829  SlogP: 1.86624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873141  Sterimol/B1: 2.29419  Sterimol/B2: 3.95523  Sterimol/B3: 5.25504
  Sterimol/B4: 6.35493  Sterimol/L: 15.8018 
 
 Surface and Volume Properties
  Accessible surface: 570  Positive charged surface: 396.407  Negative charged surface: 168.426  Volume: 310.875
  Hydrophobic surface: 451.523  Hydrophilic surface: 118.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03237337
PUBCHEM-ZINC05311519