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CHEMDIV-ZINC02929173

 MMsINC code: MMs00893311
Type: Tautomer
Formula: C16H18N2
SMILES:   N1Cc2c(NCC1Cc1ccccc1)cccc2
InChI:   InChI=1/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -2.90005  SlogP: 3.07937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702189  Sterimol/B1: 2.99874  Sterimol/B2: 3.27595  Sterimol/B3: 3.78762
  Sterimol/B4: 5.34025  Sterimol/L: 14.7795 
 
 Surface and Volume Properties
  Accessible surface: 477.365  Positive charged surface: 311.3  Negative charged surface: 166.066  Volume: 251.75
  Hydrophobic surface: 432.558  Hydrophilic surface: 44.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00893310
CHEMDIV-ZINC02929173