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PUBCHEM-ZINC01846926

 MMsINC code: MMs02824383
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C(=O)Nc1cc(OCCCC)ccc1)C1CCN(CC1)CCC
InChI:   InChI=1/C19H30N2O3/c1-3-5-14-23-18-8-6-7-16(15-18)20-19(22)24-17-9-12-21(11-4-2)13-10-17/h6-8,15,17H,3-5,9-14H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -3.73762  SlogP: 4.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385691  Sterimol/B1: 2.22392  Sterimol/B2: 3.64475  Sterimol/B3: 4.09381
  Sterimol/B4: 9.23773  Sterimol/L: 20.9843 
 
 Surface and Volume Properties
  Accessible surface: 679.295  Positive charged surface: 512.623  Negative charged surface: 166.673  Volume: 350.875
  Hydrophobic surface: 573.793  Hydrophilic surface: 105.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02824384
PUBCHEM-ZINC01846926