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APOLLO-ZINC00154399

 MMsINC code: MMs00044499
Type: Tautomer
Formula: C13H14N2
SMILES:   [nH]1cc(c2c1cccc2)C=1CCNCC=1
InChI:   InChI=1/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -1.96145  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101469  Sterimol/B1: 2.52784  Sterimol/B2: 3.04832  Sterimol/B3: 3.81254
  Sterimol/B4: 6.19796  Sterimol/L: 12.4439 
 
 Surface and Volume Properties
  Accessible surface: 420.316  Positive charged surface: 290.147  Negative charged surface: 125.729  Volume: 208
  Hydrophobic surface: 324.836  Hydrophilic surface: 95.48
 
 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:


MMs00044498
APOLLO-ZINC00154399