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PUBCHEM-ZINC03680128

 MMsINC code: MMs03040766
Type: Ionized
Formula: C16H27N2O+
SMILES:   OC(CN1CC[NH2+]CC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H26N2O/c1-3-13(2)14-4-6-15(7-5-14)16(19)12-18-10-8-17-9-11-18/h4-7,13,16-17,19H,3,8-12H2,1-2H3/p+1/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -2.96476  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505999  Sterimol/B1: 3.01284  Sterimol/B2: 3.5435  Sterimol/B3: 3.58206
  Sterimol/B4: 4.22461  Sterimol/L: 17.556 
 
 Surface and Volume Properties
  Accessible surface: 550.921  Positive charged surface: 442.197  Negative charged surface: 108.723  Volume: 292.875
  Hydrophobic surface: 423.579  Hydrophilic surface: 127.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040765
PUBCHEM-ZINC03680128