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CHEMBLOCK-ZINC04722754

 MMsINC code: MMs00573936
Type: Tautomer
Formula: C14H16N2
SMILES:   n1c2c(CC(CC2)C)c(N)c2c1cccc2
InChI:   InChI=1/C14H16N2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H2,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -3.29833  SlogP: 2.94174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321488  Sterimol/B1: 2.81113  Sterimol/B2: 3.08875  Sterimol/B3: 3.72339
  Sterimol/B4: 5.02325  Sterimol/L: 13.3706 
 
 Surface and Volume Properties
  Accessible surface: 421.219  Positive charged surface: 285.975  Negative charged surface: 130.436  Volume: 221.5
  Hydrophobic surface: 341.294  Hydrophilic surface: 79.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00573935
CHEMBLOCK-ZINC04722754