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PUBCHEM-ZINC05509486

 MMsINC code: MMs03291365
Type: Ionized
Formula: C15H21N2O+
SMILES:   O=C(C([NH+](CC)CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2O/c1-4-17(5-2)11(3)15(18)13-10-16-14-9-7-6-8-12(13)14/h6-11,16H,4-5H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.83482  SlogP: 1.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925368  Sterimol/B1: 2.1818  Sterimol/B2: 2.53161  Sterimol/B3: 4.64019
  Sterimol/B4: 6.33479  Sterimol/L: 14.6544 
 
 Surface and Volume Properties
  Accessible surface: 493.881  Positive charged surface: 317.627  Negative charged surface: 170.678  Volume: 265.625
  Hydrophobic surface: 364.133  Hydrophilic surface: 129.748
 
 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:


MMs03291364
PUBCHEM-ZINC05509486