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CHEMDIV-ZINC00492872

 MMsINC code: MMs00854132
Type: Neutral
Formula: C13H14N2
SMILES:   n1c2n(cc1-c1ccc(cc1)C)CCC2
InChI:   InChI=1/C13H14N2/c1-10-4-6-11(7-5-10)12-9-15-8-2-3-13(15)14-12/h4-7,9H,2-3,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -2.96967  SlogP: 3.07109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177226  Sterimol/B1: 2.64203  Sterimol/B2: 2.8272  Sterimol/B3: 3.61231
  Sterimol/B4: 3.64287  Sterimol/L: 14.5035 
 
 Surface and Volume Properties
  Accessible surface: 435.621  Positive charged surface: 298.773  Negative charged surface: 136.848  Volume: 208.875
  Hydrophobic surface: 405.633  Hydrophilic surface: 29.988
 
 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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Ions/Tautomers related molecules


MMs00854133
CHEMDIV-ZINC00492872