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IFLAB-ZINC04554432

 MMsINC code: MMs02059165
Type: Neutral
Formula: C20H30N4O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCN(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C20H30N4O5/c1-23(2)7-3-6-21-19(25)20(26)22-13-16(24-8-10-27-11-9-24)15-4-5-17-18(12-15)29-14-28-17/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.483 g/mol  logS: -1.94771  SlogP: 0.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404629  Sterimol/B1: 3.07175  Sterimol/B2: 4.22826  Sterimol/B3: 4.72766
  Sterimol/B4: 5.84986  Sterimol/L: 22.2078 
 
 Surface and Volume Properties
  Accessible surface: 705.947  Positive charged surface: 570.538  Negative charged surface: 135.41  Volume: 388.625
  Hydrophobic surface: 536.847  Hydrophilic surface: 169.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02059166
IFLAB-ZINC04554432