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IFLAB-ZINC04194908

 MMsINC code: MMs02028054
Type: Neutral
Formula: C18H27N3O5
SMILES:   O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -1.95951  SlogP: 1.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267667  Sterimol/B1: 2.03502  Sterimol/B2: 2.66071  Sterimol/B3: 4.26645
  Sterimol/B4: 7.39982  Sterimol/L: 22.6643 
 
 Surface and Volume Properties
  Accessible surface: 684.985  Positive charged surface: 505.859  Negative charged surface: 179.126  Volume: 351.5
  Hydrophobic surface: 526.905  Hydrophilic surface: 158.08
 
 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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Ions/Tautomers related molecules


MMs02028055
IFLAB-ZINC04194908