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ASINEX-ZINC00783082

 MMsINC code: MMs00162031
Type: Neutral
Formula: C19H28N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C19H28N2O2/c1-15-5-3-7-17(13-15)20-9-11-21(12-10-20)19(22)16-6-4-8-18(14-16)23-2/h4,6,8,14-15,17H,3,5,7,9-13H2,1-2H3/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -3.50849  SlogP: 3.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753358  Sterimol/B1: 2.29962  Sterimol/B2: 3.06101  Sterimol/B3: 5.10841
  Sterimol/B4: 6.74292  Sterimol/L: 16.4398 
 
 Surface and Volume Properties
  Accessible surface: 579.795  Positive charged surface: 444.354  Negative charged surface: 135.442  Volume: 326.5
  Hydrophobic surface: 516.167  Hydrophilic surface: 63.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00162032
ASINEX-ZINC00783082