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PUBCHEM-ZINC01999168

 MMsINC code: MMs02841652
Type: Neutral
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCCCC
InChI:   InChI=1/C14H20N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h4-7,11,15-16H,2-3,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.52095  SlogP: 3.10007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426131  Sterimol/B1: 2.93247  Sterimol/B2: 3.47824  Sterimol/B3: 4.30139
  Sterimol/B4: 5.09324  Sterimol/L: 16.2806 
 
 Surface and Volume Properties
  Accessible surface: 494.126  Positive charged surface: 349.907  Negative charged surface: 139.783  Volume: 241.5
  Hydrophobic surface: 406.686  Hydrophilic surface: 87.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02841653
PUBCHEM-ZINC01999168