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PUBCHEM-ZINC03732295

 MMsINC code: MMs03061450
Type: Neutral
Formula: C18H21N
SMILES:   N1CCCC1CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21N/c1-3-8-15(9-4-1)18(14-17-12-7-13-19-17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -3.58346  SlogP: 3.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239603  Sterimol/B1: 2.097  Sterimol/B2: 3.60183  Sterimol/B3: 3.9161
  Sterimol/B4: 8.36983  Sterimol/L: 13.3768 
 
 Surface and Volume Properties
  Accessible surface: 516.025  Positive charged surface: 340.298  Negative charged surface: 175.727  Volume: 276.625
  Hydrophobic surface: 499.581  Hydrophilic surface: 16.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03061451
PUBCHEM-ZINC03732295