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PUBCHEM-ZINC02127760

 MMsINC code: MMs02874239
Type: Neutral
Formula: C17H21N
SMILES:   NCc1ccc(cc1)-c1ccccc1CCCC
InChI:   InChI=1/C17H21N/c1-2-3-6-15-7-4-5-8-17(15)16-11-9-14(13-18)10-12-16/h4-5,7-12H,2-3,6,13,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -5.49576  SlogP: 4.42127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135027  Sterimol/B1: 2.50079  Sterimol/B2: 2.58482  Sterimol/B3: 4.59233
  Sterimol/B4: 9.69381  Sterimol/L: 13.7783 
 
 Surface and Volume Properties
  Accessible surface: 507.836  Positive charged surface: 345.5  Negative charged surface: 159.428  Volume: 269
  Hydrophobic surface: 409.752  Hydrophilic surface: 98.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02874240
PUBCHEM-ZINC02127760