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CHEMBRIDGE-ZINC00468981

 MMsINC code: MMs00626053
Type: Tautomer
Formula: C17H18N2
SMILES:   n1c2c(n(Cc3ccccc3C)c1CC)cccc2
InChI:   InChI=1/C17H18N2/c1-3-17-18-15-10-6-7-11-16(15)19(17)12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -4.13447  SlogP: 4.22179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25021  Sterimol/B1: 2.41888  Sterimol/B2: 3.79172  Sterimol/B3: 4.70897
  Sterimol/B4: 8.81027  Sterimol/L: 12.5267 
 
 Surface and Volume Properties
  Accessible surface: 495.731  Positive charged surface: 301.593  Negative charged surface: 194.138  Volume: 267.375
  Hydrophobic surface: 449.243  Hydrophilic surface: 46.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00626052
CHEMBRIDGE-ZINC00468981