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COMGENEX-ZINC06769487

 MMsINC code: MMs01202875
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(CC1[NH+](CCC1)CC)Cc1cc2OCOc2cc1
InChI:   InChI=1/C24H28N2O5/c1-2-25-9-3-4-19(25)14-26(13-18-6-8-21-23(11-18)31-16-29-21)24(27)12-17-5-7-20-22(10-17)30-15-28-20/h5-8,10-11,19H,2-4,9,12-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.91768  SlogP: 2.04887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126164  Sterimol/B1: 2.31168  Sterimol/B2: 2.89506  Sterimol/B3: 7.13394
  Sterimol/B4: 9.44792  Sterimol/L: 18.7932 
 
 Surface and Volume Properties
  Accessible surface: 697.246  Positive charged surface: 492.183  Negative charged surface: 205.063  Volume: 414.875
  Hydrophobic surface: 539.904  Hydrophilic surface: 157.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01202874
COMGENEX-ZINC06769487