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CHEMBRIDGE-ZINC00293974

 MMsINC code: MMs00602701
Type: Ionized
Formula: C13H21N2O+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCN(CC1)C
InChI:   InChI=1/C13H20N2O/c1-14-7-9-15(10-8-14)11-12-3-5-13(16-2)6-4-12/h3-6H,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -1.32905  SlogP: 0.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848232  Sterimol/B1: 2.58172  Sterimol/B2: 3.37049  Sterimol/B3: 4.13798
  Sterimol/B4: 5.29239  Sterimol/L: 15.7055 
 
 Surface and Volume Properties
  Accessible surface: 474.882  Positive charged surface: 404.585  Negative charged surface: 70.2972  Volume: 241.875
  Hydrophobic surface: 442.462  Hydrophilic surface: 32.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00602700
CHEMBRIDGE-ZINC00293974