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PUBCHEM-ZINC05046781

 MMsINC code: MMs03192965
Type: Ionized
Formula: C18H27N2O3+
SMILES:   O(C)c1ccc(cc1)C(=O)C[NH+]1CCN(CC1)C(=O)CC(C)C
InChI:   InChI=1/C18H26N2O3/c1-14(2)12-18(22)20-10-8-19(9-11-20)13-17(21)15-4-6-16(23-3)7-5-15/h4-7,14H,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -3.06866  SlogP: 0.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506403  Sterimol/B1: 2.17026  Sterimol/B2: 2.94479  Sterimol/B3: 4.58902
  Sterimol/B4: 6.58758  Sterimol/L: 20.6112 
 
 Surface and Volume Properties
  Accessible surface: 615.956  Positive charged surface: 469.633  Negative charged surface: 146.323  Volume: 333.5
  Hydrophobic surface: 497.06  Hydrophilic surface: 118.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs03192964
PUBCHEM-ZINC05046781