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ASINEX-ZINC00247655

 MMsINC code: MMs00098852
Type: Neutral
Formula: C13H16N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C
InChI:   InChI=1/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.12966  SlogP: 2.47867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393919  Sterimol/B1: 2.52123  Sterimol/B2: 2.55774  Sterimol/B3: 3.49047
  Sterimol/B4: 5.99008  Sterimol/L: 13.7523 
 
 Surface and Volume Properties
  Accessible surface: 431.942  Positive charged surface: 327.121  Negative charged surface: 99.6741  Volume: 219.75
  Hydrophobic surface: 359.232  Hydrophilic surface: 72.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00098853
ASINEX-ZINC00247655