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NCID-ZINC01579071

 MMsINC code: MMs02236927
Type: Tautomer
Formula: C14H20N2
SMILES:   [nH]1c2c(cccc2)c(CCN)c1C(C)(C)C
InChI:   InChI=1/C14H20N2/c1-14(2,3)13-11(8-9-15)10-6-4-5-7-12(10)16-13/h4-7,16H,8-9,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.31987  SlogP: 2.96657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138535  Sterimol/B1: 2.19401  Sterimol/B2: 2.92236  Sterimol/B3: 4.07127
  Sterimol/B4: 8.21812  Sterimol/L: 11.7779 
 
 Surface and Volume Properties
  Accessible surface: 443.491  Positive charged surface: 297.559  Negative charged surface: 141.529  Volume: 237.125
  Hydrophobic surface: 317.824  Hydrophilic surface: 125.667
 
 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:


MMs02236926
NCID-ZINC01579071