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PUBCHEM-ZINC01854961

 MMsINC code: MMs02827835
Type: Ionized
Formula: C17H23N2O3+
SMILES:   O(C(=O)c1[nH]c2c(cc(cc2)C(=O)C)c1CC[NH+](C)C)CC
InChI:   InChI=1/C17H22N2O3/c1-5-22-17(21)16-13(8-9-19(3)4)14-10-12(11(2)20)6-7-15(14)18-16/h6-7,10,18H,5,8-9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -2.75744  SlogP: 1.23417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524058  Sterimol/B1: 2.18081  Sterimol/B2: 3.16965  Sterimol/B3: 3.27182
  Sterimol/B4: 10.4549  Sterimol/L: 15.6121 
 
 Surface and Volume Properties
  Accessible surface: 579.536  Positive charged surface: 432.349  Negative charged surface: 141.786  Volume: 311.5
  Hydrophobic surface: 419.538  Hydrophilic surface: 159.998
 
 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:


MMs02827834
PUBCHEM-ZINC01854961