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PUBCHEM-ZINC01996369

 MMsINC code: MMs02839408
Type: Neutral
Formula: C16H24N2
SMILES:   [nH]1cc(c2c1cccc2)CCN(C(C)C)C(C)C
InChI:   InChI=1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -2.91654  SlogP: 3.82917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111812  Sterimol/B1: 2.23125  Sterimol/B2: 2.90434  Sterimol/B3: 4.92097
  Sterimol/B4: 6.24814  Sterimol/L: 13.5723 
 
 Surface and Volume Properties
  Accessible surface: 495.856  Positive charged surface: 317.326  Negative charged surface: 173.956  Volume: 272.125
  Hydrophobic surface: 375.982  Hydrophilic surface: 119.874
 
 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


MMs02839409
PUBCHEM-ZINC01996369