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PUBCHEM-ZINC02136443

 MMsINC code: MMs02875435
Type: Neutral
Formula: C17H21N
SMILES:   NCc1cc(ccc1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-5-14-8-10-16(11-9-14)17-7-4-6-15(12-17)13-18/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)=54.5885 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: 0.0402856  Sterimol/B1: 2.09146  Sterimol/B2: 3.4229  Sterimol/B3: 4.43312
  Sterimol/B4: 5.11616  Sterimol/L: 16.8567 
 
 Surface and Volume Properties
  Accessible surface: 533.964  Positive charged surface: 338.666  Negative charged surface: 182.323  Volume: 268.5
  Hydrophobic surface: 436.527  Hydrophilic surface: 97.437
 
 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


MMs02875436
PUBCHEM-ZINC02136443