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IFLAB-ZINC04554406

 MMsINC code: MMs02059145
Type: Neutral
Formula: C18H25N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCC)c1cc2OCOc2cc1
InChI:   InChI=1/C18H25N3O5/c1-2-5-19-17(22)18(23)20-11-14(21-6-8-24-9-7-21)13-3-4-15-16(10-13)26-12-25-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -2.37703  SlogP: 0.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504081  Sterimol/B1: 3.51313  Sterimol/B2: 3.96807  Sterimol/B3: 4.22374
  Sterimol/B4: 5.94696  Sterimol/L: 19.8775 
 
 Surface and Volume Properties
  Accessible surface: 630.408  Positive charged surface: 471.52  Negative charged surface: 158.888  Volume: 339.625
  Hydrophobic surface: 443.883  Hydrophilic surface: 186.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059146
IFLAB-ZINC04554406