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PUBCHEM-ZINC03635397

 MMsINC code: MMs03029485
Type: Neutral
Formula: C16H22N2
SMILES:   [nH]1cc(c2c1cccc2)CCN1CC(CCC1)C
InChI:   InChI=1/C16H22N2/c1-13-5-4-9-18(12-13)10-8-14-11-17-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,17H,4-5,8-10,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.56362  SlogP: 3.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845327  Sterimol/B1: 2.31247  Sterimol/B2: 3.71625  Sterimol/B3: 5.04169
  Sterimol/B4: 5.32796  Sterimol/L: 15.2325 
 
 Surface and Volume Properties
  Accessible surface: 501.816  Positive charged surface: 358.634  Negative charged surface: 138.521  Volume: 265
  Hydrophobic surface: 432.299  Hydrophilic surface: 69.517
 
 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


MMs03029486
PUBCHEM-ZINC03635397