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COMGENEX-ZINC06724594

 MMsINC code: MMs01195209
Type: Neutral
Formula: C22H30N2O5
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCOC)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C22H30N2O5/c1-4-28-20-10-6-9-18-17(20)14-19(24(18)12-13-27-3)21(25)23-11-7-8-16(15-23)22(26)29-5-2/h6,9-10,14,16H,4-5,7-8,11-13,15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -3.32632  SlogP: 3.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637049  Sterimol/B1: 1.969  Sterimol/B2: 3.65034  Sterimol/B3: 3.76577
  Sterimol/B4: 11.875  Sterimol/L: 18.5085 
 
 Surface and Volume Properties
  Accessible surface: 729.905  Positive charged surface: 545.275  Negative charged surface: 178.573  Volume: 396.125
  Hydrophobic surface: 611.006  Hydrophilic surface: 118.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.