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PUBCHEM-ZINC03592427

 MMsINC code: MMs03018108
Type: Ionized
Formula: C14H19N2O2+
SMILES:   O(C(=O)c1[nH]c2c(c1)cccc2)C(C[NH+](C)C)C
InChI:   InChI=1/C14H18N2O2/c1-10(9-16(2)3)18-14(17)13-8-11-6-4-5-7-12(11)15-13/h4-8,10,15H,9H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -2.41014  SlogP: 0.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128952  Sterimol/B1: 2.37818  Sterimol/B2: 2.48169  Sterimol/B3: 5.20413
  Sterimol/B4: 7.05665  Sterimol/L: 13.9208 
 
 Surface and Volume Properties
  Accessible surface: 506.717  Positive charged surface: 351.516  Negative charged surface: 149.9  Volume: 257.25
  Hydrophobic surface: 386.497  Hydrophilic surface: 120.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03018107
PUBCHEM-ZINC03592427