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PUBCHEM-ZINC02135627

 MMsINC code: MMs02874944
Type: Neutral
Formula: C17H21N
SMILES:   NCc1ccc(cc1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4,13,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8481 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: 0.0453822  Sterimol/B1: 2.10391  Sterimol/B2: 3.42358  Sterimol/B3: 3.82276
  Sterimol/B4: 4.65928  Sterimol/L: 18.0339 
 
 Surface and Volume Properties
  Accessible surface: 530.911  Positive charged surface: 337.308  Negative charged surface: 180.628  Volume: 270.875
  Hydrophobic surface: 435.476  Hydrophilic surface: 95.435
 
 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


MMs02874945
PUBCHEM-ZINC02135627