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CHEMBLOCK-ZINC04707763

 MMsINC code: MMs00571208
Type: Tautomer
Formula: C13H18N2
SMILES:   N12CCCc3cc(cc(CCC1)c23)CN
InChI:   InChI=1/C13H18N2/c14-9-10-7-11-3-1-5-15-6-2-4-12(8-10)13(11)15/h7-8H,1-6,9,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.74849  SlogP: 2.11044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833418  Sterimol/B1: 2.70205  Sterimol/B2: 3.16939  Sterimol/B3: 3.47397
  Sterimol/B4: 6.13937  Sterimol/L: 11.8531 
 
 Surface and Volume Properties
  Accessible surface: 422.96  Positive charged surface: 344.007  Negative charged surface: 78.9528  Volume: 213.375
  Hydrophobic surface: 335.683  Hydrophilic surface: 87.277
 
 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:


MMs00571207
CHEMBLOCK-ZINC04707763