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PUBCHEM-ZINC03614924

 MMsINC code: MMs03022805
Type: Neutral
Formula: C18H33N3
SMILES:   n1cccc(C)c1N(CCCCCC)CCN(CC)CC
InChI:   InChI=1/C18H33N3/c1-5-8-9-10-14-21(16-15-20(6-2)7-3)18-17(4)12-11-13-19-18/h11-13H,5-10,14-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.483 g/mol  logS: -3.15283  SlogP: 4.11852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135577  Sterimol/B1: 3.09089  Sterimol/B2: 4.14612  Sterimol/B3: 4.69975
  Sterimol/B4: 7.40951  Sterimol/L: 17.2572 
 
 Surface and Volume Properties
  Accessible surface: 622.801  Positive charged surface: 489.475  Negative charged surface: 133.327  Volume: 341.125
  Hydrophobic surface: 546.101  Hydrophilic surface: 76.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03022806
PUBCHEM-ZINC03614924