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PUBCHEM-ZINC05925357

 MMsINC code: MMs03446096
Type: Neutral
Formula: C19H28N2
SMILES:   N#CC(C(CC)C)(CCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H28N2/c1-3-17(2)19(16-20,18-10-6-4-7-11-18)12-15-21-13-8-5-9-14-21/h4,6-7,10-11,17H,3,5,8-9,12-15H2,1-2H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -4.27308  SlogP: 4.37008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150164  Sterimol/B1: 2.19957  Sterimol/B2: 3.81261  Sterimol/B3: 5.52752
  Sterimol/B4: 8.73954  Sterimol/L: 14.1826 
 
 Surface and Volume Properties
  Accessible surface: 543.406  Positive charged surface: 363.995  Negative charged surface: 179.411  Volume: 313.125
  Hydrophobic surface: 460.807  Hydrophilic surface: 82.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03446097
PUBCHEM-ZINC05925357