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PUBCHEM-ZINC05045684

 MMsINC code: MMs03192841
Type: Neutral
Formula: C20H30N2O4
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)Cc1cc(OCC)c(O)cc1
InChI:   InChI=1/C20H30N2O4/c1-2-25-19-12-15(5-6-18(19)23)14-22-9-7-16(8-10-22)20(24)21-13-17-4-3-11-26-17/h5-6,12,16-17,23H,2-4,7-11,13-14H2,1H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -2.44842  SlogP: 2.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10938  Sterimol/B1: 2.38994  Sterimol/B2: 3.43478  Sterimol/B3: 6.61776
  Sterimol/B4: 7.73527  Sterimol/L: 18.9454 
 
 Surface and Volume Properties
  Accessible surface: 680.512  Positive charged surface: 535.966  Negative charged surface: 144.546  Volume: 366.75
  Hydrophobic surface: 549.223  Hydrophilic surface: 131.289
 
 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


MMs03192842
PUBCHEM-ZINC05045684