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NCID-ZINC01564996

 MMsINC code: MMs02226610
Type: Ionized
Formula: C16H24NO2+
SMILES:   O1C(OCC1C1[NH2+]CCCC1)(CC)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/p+1/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.8742  SlogP: 2.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176619  Sterimol/B1: 2.21147  Sterimol/B2: 2.89235  Sterimol/B3: 4.66291
  Sterimol/B4: 7.7454  Sterimol/L: 12.0934 
 
 Surface and Volume Properties
  Accessible surface: 506.443  Positive charged surface: 392.489  Negative charged surface: 113.954  Volume: 280.125
  Hydrophobic surface: 464.411  Hydrophilic surface: 42.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02226609
NCID-ZINC01564996