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NCID-ZINC01652112

 MMsINC code: MMs02291382
Type: Tautomer
Formula: C17H18N2
SMILES:   [nH]1c2c(cccc2)c(CN(C)C)c1-c1ccccc1
InChI:   InChI=1/C17H18N2/c1-19(2)12-15-14-10-6-7-11-16(14)18-17(15)13-8-4-3-5-9-13/h3-11,18H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.94141  SlogP: 4.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112103  Sterimol/B1: 2.08975  Sterimol/B2: 3.27917  Sterimol/B3: 3.7381
  Sterimol/B4: 8.45035  Sterimol/L: 13.7873 
 
 Surface and Volume Properties
  Accessible surface: 490.944  Positive charged surface: 329.536  Negative charged surface: 158.209  Volume: 266.25
  Hydrophobic surface: 463.204  Hydrophilic surface: 27.74
 
 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:


MMs02291381
NCID-ZINC01652112