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CHEMBLOCK-ZINC00140720

 MMsINC code: MMs00501522
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1c2c(cccc2CC)c(CCN)c1C
InChI:   InChI=1/C13H18N2/c1-3-10-5-4-6-12-11(7-8-14)9(2)15-13(10)12/h4-6,15H,3,7-8,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.39025  SlogP: 2.53986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090948  Sterimol/B1: 2.07682  Sterimol/B2: 4.00624  Sterimol/B3: 4.19436
  Sterimol/B4: 6.07998  Sterimol/L: 12.7867 
 
 Surface and Volume Properties
  Accessible surface: 443.099  Positive charged surface: 306.833  Negative charged surface: 131.611  Volume: 224
  Hydrophobic surface: 336.744  Hydrophilic surface: 106.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00501521
CHEMBLOCK-ZINC00140720