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PUBCHEM-ZINC02005786

 MMsINC code: MMs02846111
Type: Ionized
Formula: C16H21N2O+
SMILES:   O=C(NCC[NH2+]C(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H20N2O/c1-12(2)17-10-11-18-16(19)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,17H,10-11H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -3.80586  SlogP: 1.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291232  Sterimol/B1: 2.48795  Sterimol/B2: 3.68065  Sterimol/B3: 4.13509
  Sterimol/B4: 5.96506  Sterimol/L: 16.4409 
 
 Surface and Volume Properties
  Accessible surface: 531.755  Positive charged surface: 347.92  Negative charged surface: 175.548  Volume: 275.875
  Hydrophobic surface: 429.756  Hydrophilic surface: 101.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02846110
PUBCHEM-ZINC02005786