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PUBCHEM-ZINC01998856

MMsINC code: MMs02841347

Type: Neutral
Formula: C14H23N2O2+
SMILES:   O(C(=O)NC)c1ccc(cc1C([N+](C)(C)C)C)C
InChI:   InChI=1/C14H22N2O2/c1-10-7-8-13(18-14(17)15-3)12(9-10)11(2)16(4,5)6/h7-9,11H,1-6H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.11446  SlogP: 2.57592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220107  Sterimol/B1: 3.14493  Sterimol/B2: 3.72153  Sterimol/B3: 4.2737
  Sterimol/B4: 7.1723  Sterimol/L: 13.11 
 
 Surface and Volume Properties
  Accessible surface: 483.615  Positive charged surface: 383.648  Negative charged surface: 99.9672  Volume: 263.75
  Hydrophobic surface: 372.339  Hydrophilic surface: 111.276
 
 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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Ions/Tautomers related molecules: no related molecules available.