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PUBCHEM-ZINC02127532

 MMsINC code: MMs02874141
Type: Neutral
Formula: C17H21N
SMILES:   NCc1ccccc1-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-6-14-9-11-15(12-10-14)17-8-5-4-7-16(17)13-18/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)=54.929 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: 0.0615782  Sterimol/B1: 2.54216  Sterimol/B2: 3.44441  Sterimol/B3: 4.36826
  Sterimol/B4: 5.06774  Sterimol/L: 16.4982 
 
 Surface and Volume Properties
  Accessible surface: 510.111  Positive charged surface: 345.428  Negative charged surface: 162.372  Volume: 268.375
  Hydrophobic surface: 425.869  Hydrophilic surface: 84.242
 
 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


MMs02874142
PUBCHEM-ZINC02127532