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PUBCHEM-ZINC01854944

 MMsINC code: MMs02827832
Type: Neutral
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCCCN(C)C
InChI:   InChI=1/C14H20N2/c1-16(2)10-6-5-7-12-11-15-14-9-4-3-8-13(12)14/h3-4,8-9,11,15H,5-7,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.01124  SlogP: 3.05217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523908  Sterimol/B1: 2.44733  Sterimol/B2: 3.24362  Sterimol/B3: 4.05508
  Sterimol/B4: 5.89807  Sterimol/L: 15.0686 
 
 Surface and Volume Properties
  Accessible surface: 485.082  Positive charged surface: 367.018  Negative charged surface: 112.886  Volume: 243
  Hydrophobic surface: 435.292  Hydrophilic surface: 49.79
 
 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


MMs02827833
PUBCHEM-ZINC01854944