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ASINEX-ZINC04433168

 MMsINC code: MMs00335400
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7909 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: 0.0572484  Sterimol/B1: 2.28057  Sterimol/B2: 2.97979  Sterimol/B3: 3.08085
  Sterimol/B4: 6.13245  Sterimol/L: 13.8182 
 
 Surface and Volume Properties
  Accessible surface: 430.87  Positive charged surface: 313.607  Negative charged surface: 114.361  Volume: 211.25
  Hydrophobic surface: 313.004  Hydrophilic surface: 117.866
 
 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


MMs00335401
ASINEX-ZINC04433168