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COMGENEX-ZINC05331214

 MMsINC code: MMs01175871
Type: Tautomer
Formula: C16H22N2
SMILES:   n1(c2c(cc1CNC1CCCCC1)cccc2)C
InChI:   InChI=1/C16H22N2/c1-18-15(11-13-7-5-6-10-16(13)18)12-17-14-8-3-2-4-9-14/h5-7,10-11,14,17H,2-4,8-9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.93335  SlogP: 4.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515146  Sterimol/B1: 2.10983  Sterimol/B2: 2.54863  Sterimol/B3: 4.01313
  Sterimol/B4: 6.54455  Sterimol/L: 15.8704 
 
 Surface and Volume Properties
  Accessible surface: 501.721  Positive charged surface: 363.506  Negative charged surface: 132.655  Volume: 266.75
  Hydrophobic surface: 479.092  Hydrophilic surface: 22.629
 
 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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Parent related molecule:


MMs01175870
COMGENEX-ZINC05331214