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PUBCHEM-ZINC02136295

 MMsINC code: MMs02875353
Type: Neutral
Formula: C17H21N
SMILES:   NCc1ccc(cc1)-c1cc(ccc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-5-14-6-4-7-17(12-14)16-10-8-15(13-18)9-11-16/h4,6-12H,2-3,5,13,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6793 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: 0.0402187  Sterimol/B1: 2.10866  Sterimol/B2: 2.12749  Sterimol/B3: 4.15552
  Sterimol/B4: 7.51323  Sterimol/L: 16.5693 
 
 Surface and Volume Properties
  Accessible surface: 526.836  Positive charged surface: 340.56  Negative charged surface: 175.919  Volume: 269.375
  Hydrophobic surface: 429.803  Hydrophilic surface: 97.033
 
 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


MMs02875354
PUBCHEM-ZINC02136295