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COMGENEX-ZINC06682659

 MMsINC code: MMs01180783
Type: Ionized
Formula: C23H36N3O4+
SMILES:   O1CCc2cc(ccc12)C(=O)N(CC(NC(OC(C)(C)C)=O)C)CC[NH+]1CCCC1
InChI:   InChI=1/C23H35N3O4/c1-17(24-22(28)30-23(2,3)4)16-26(13-12-25-10-5-6-11-25)21(27)19-7-8-20-18(15-19)9-14-29-20/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H,24,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -3.64338  SlogP: 1.65557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326577  Sterimol/B1: 2.43682  Sterimol/B2: 3.10651  Sterimol/B3: 7.16426
  Sterimol/B4: 9.20074  Sterimol/L: 15.4176 
 
 Surface and Volume Properties
  Accessible surface: 690.625  Positive charged surface: 526.176  Negative charged surface: 164.45  Volume: 431.5
  Hydrophobic surface: 536.839  Hydrophilic surface: 153.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01180782
COMGENEX-ZINC06682659