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PUBCHEM-ZINC03630965

 MMsINC code: MMs03027436
Type: Ionized
Formula: C16H25N2O+
SMILES:   OC(C([NH2+]CC(CCC#N)(C)C)C)c1ccccc1
InChI:   InChI=1/C16H24N2O/c1-13(15(19)14-8-5-4-6-9-14)18-12-16(2,3)10-7-11-17/h4-6,8-9,13,15,18-19H,7,10,12H2,1-3H3/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.29203  SlogP: 2.09738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138602  Sterimol/B1: 2.14025  Sterimol/B2: 3.37369  Sterimol/B3: 3.99672
  Sterimol/B4: 7.99294  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 532.282  Positive charged surface: 354.888  Negative charged surface: 177.394  Volume: 294.5
  Hydrophobic surface: 370.825  Hydrophilic surface: 161.457
 
 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:


MMs03027435
PUBCHEM-ZINC03630965