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COMGENEX-ZINC06683145

 MMsINC code: MMs01181309
Type: Ionized
Formula: C23H38N3O5+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C(OC)c1ccccc1)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C23H37N3O5/c1-18(24-22(28)31-23(2,3)4)17-26(12-11-25-13-15-30-16-14-25)21(27)20(29-5)19-9-7-6-8-10-19/h6-10,18,20H,11-17H2,1-5H3,(H,24,28)/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.573 g/mol  logS: -3.29087  SlogP: 1.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268995  Sterimol/B1: 2.52024  Sterimol/B2: 3.88202  Sterimol/B3: 7.50753
  Sterimol/B4: 10.2837  Sterimol/L: 15.2812 
 
 Surface and Volume Properties
  Accessible surface: 709.773  Positive charged surface: 576.48  Negative charged surface: 133.293  Volume: 450.875
  Hydrophobic surface: 592.924  Hydrophilic surface: 116.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01181308
COMGENEX-ZINC06683145