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PUBCHEM-ZINC03127707

 MMsINC code: MMs02997886
Type: Neutral
Formula: C14H24N2
SMILES:   n1ccccc1CNCC(CCCC)CC
InChI:   InChI=1/C14H24N2/c1-3-5-8-13(4-2)11-15-12-14-9-6-7-10-16-14/h6-7,9-10,13,15H,3-5,8,11-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -2.81179  SlogP: 3.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619304  Sterimol/B1: 2.22526  Sterimol/B2: 3.0142  Sterimol/B3: 3.762
  Sterimol/B4: 8.08411  Sterimol/L: 16.0229 
 
 Surface and Volume Properties
  Accessible surface: 521.99  Positive charged surface: 394.013  Negative charged surface: 127.977  Volume: 256.875
  Hydrophobic surface: 453.015  Hydrophilic surface: 68.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02997887
PUBCHEM-ZINC03127707