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PUBCHEM-ZINC02031693

 MMsINC code: MMs02858983
Type: Ionized
Formula: C18H25N2O3+
SMILES:   O(C(=O)C[NH+]1CCC(CC1)C(O)c1[nH]c2c(c1)cccc2)CC
InChI:   InChI=1/C18H24N2O3/c1-2-23-17(21)12-20-9-7-13(8-10-20)18(22)16-11-14-5-3-4-6-15(14)19-16/h3-6,11,13,18-19,22H,2,7-10,12H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -2.83631  SlogP: 1.1548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561207  Sterimol/B1: 2.98638  Sterimol/B2: 3.04856  Sterimol/B3: 4.4679
  Sterimol/B4: 6.6321  Sterimol/L: 19.0783 
 
 Surface and Volume Properties
  Accessible surface: 608.121  Positive charged surface: 439.58  Negative charged surface: 162.482  Volume: 322.375
  Hydrophobic surface: 470.047  Hydrophilic surface: 138.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02858982
PUBCHEM-ZINC02031693