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ENAMINE-ZINC06881738

 MMsINC code: MMs01710167
Type: Tautomer
Formula: C19H32N2O3
SMILES:   O(CC(O)CNCCN(C(C)C)C(C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H32N2O3/c1-14(2)21(15(3)4)10-9-20-12-18(23)13-24-19-8-6-7-17(11-19)16(5)22/h6-8,11,14-15,18,20,23H,9-10,12-13H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -2.51866  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303095  Sterimol/B1: 2.77789  Sterimol/B2: 4.15103  Sterimol/B3: 4.58526
  Sterimol/B4: 4.75848  Sterimol/L: 21.5858 
 
 Surface and Volume Properties
  Accessible surface: 663.63  Positive charged surface: 454.141  Negative charged surface: 209.489  Volume: 358
  Hydrophobic surface: 486.986  Hydrophilic surface: 176.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01710166
ENAMINE-ZINC06881738