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ASINEX-ZINC04433167

 MMsINC code: MMs00335398
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CC(N)C
InChI:   InChI=1/C12H16N2O/c1-8(13)5-9-7-14-12-6-10(15-2)3-4-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.77876  SlogP: 2.06617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571616  Sterimol/B1: 2.27515  Sterimol/B2: 3.0768  Sterimol/B3: 3.3604
  Sterimol/B4: 6.52821  Sterimol/L: 13.7144 
 
 Surface and Volume Properties
  Accessible surface: 427.696  Positive charged surface: 313.313  Negative charged surface: 110.36  Volume: 211.875
  Hydrophobic surface: 304.236  Hydrophilic surface: 123.46
 
 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


MMs00335399
ASINEX-ZINC04433167