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CHEMDIV-ZINC05071495

 MMsINC code: MMs00988246
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CC(CCC1)C(=O)N1CCCC1
InChI:   InChI=1/C19H28N2O3/c1-23-17-8-7-15(18(12-17)24-2)13-20-9-5-6-16(14-20)19(22)21-10-3-4-11-21/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.28491  SlogP: 2.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794211  Sterimol/B1: 2.14087  Sterimol/B2: 2.85246  Sterimol/B3: 5.09422
  Sterimol/B4: 7.6074  Sterimol/L: 18.4689 
 
 Surface and Volume Properties
  Accessible surface: 610.435  Positive charged surface: 494.085  Negative charged surface: 116.35  Volume: 338.875
  Hydrophobic surface: 560.848  Hydrophilic surface: 49.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00988247
CHEMDIV-ZINC05071495