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ASINEX-ZINC04413606

 MMsINC code: MMs00334378
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(CC)c1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C16H20N2O2/c1-3-20-15-5-4-14(10-16(15)19-2)12-18-11-13-6-8-17-9-7-13/h4-10,18H,3,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.06311  SlogP: 3.3115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881035  Sterimol/B1: 2.78078  Sterimol/B2: 2.96609  Sterimol/B3: 5.02285
  Sterimol/B4: 7.07849  Sterimol/L: 16.2906 
 
 Surface and Volume Properties
  Accessible surface: 563.971  Positive charged surface: 437.303  Negative charged surface: 126.668  Volume: 283.125
  Hydrophobic surface: 484.532  Hydrophilic surface: 79.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00334379
ASINEX-ZINC04413606