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PUBCHEM-ZINC05046781

 MMsINC code: MMs03192964
Type: Neutral
Formula: C18H26N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)CN1CCN(CC1)C(=O)CC(C)C
InChI:   InChI=1/C18H26N2O3/c1-14(2)12-18(22)20-10-8-19(9-11-20)13-17(21)15-4-6-16(23-3)7-5-15/h4-7,14H,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.09305  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042358  Sterimol/B1: 2.11303  Sterimol/B2: 2.40644  Sterimol/B3: 4.64623
  Sterimol/B4: 6.14011  Sterimol/L: 20.1844 
 
 Surface and Volume Properties
  Accessible surface: 604.214  Positive charged surface: 457.021  Negative charged surface: 147.193  Volume: 325.375
  Hydrophobic surface: 502.161  Hydrophilic surface: 102.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03192965
PUBCHEM-ZINC05046781