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ASINEX-ZINC02843158

 MMsINC code: MMs00279136
Type: Neutral
Formula: C19H31NO
SMILES:   OC(CCN(CC)CC)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H31NO/c1-3-20(4-2)16-15-19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18,21H,3-4,6,9-10,13-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.08435  SlogP: 4.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168907  Sterimol/B1: 3.2752  Sterimol/B2: 3.81773  Sterimol/B3: 4.40241
  Sterimol/B4: 7.39023  Sterimol/L: 12.9499 
 
 Surface and Volume Properties
  Accessible surface: 558.952  Positive charged surface: 408.171  Negative charged surface: 150.781  Volume: 322.125
  Hydrophobic surface: 490.795  Hydrophilic surface: 68.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00279137
ASINEX-ZINC02843158