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IBS-ZINC00142604

 MMsINC code: MMs01730809
Type: Tautomer
Formula: C16H22N2
SMILES:   [nH]1cc(c2c1cccc2)CN(C)C1CCCCC1
InChI:   InChI=1/C16H22N2/c1-18(14-7-3-2-4-8-14)12-13-11-17-16-10-6-5-9-15(13)16/h5-6,9-11,14,17H,2-4,7-8,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.01737  SlogP: 4.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955412  Sterimol/B1: 2.32616  Sterimol/B2: 2.49491  Sterimol/B3: 4.09699
  Sterimol/B4: 7.01971  Sterimol/L: 14.1936 
 
 Surface and Volume Properties
  Accessible surface: 484.797  Positive charged surface: 348.145  Negative charged surface: 132.662  Volume: 263
  Hydrophobic surface: 437.446  Hydrophilic surface: 47.351
 
 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:


MMs01730808
IBS-ZINC00142604