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FDA-ZINC03813069

 MMsINC code: MMs01725944
Type: Ionized
Formula: C20H34N3O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(=O)N(CC)CC)cc1C(=O)C
InChI:   InChI=1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -2.86091  SlogP: 1.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570531  Sterimol/B1: 2.28785  Sterimol/B2: 3.34493  Sterimol/B3: 6.08154
  Sterimol/B4: 6.36439  Sterimol/L: 20.3105 
 
 Surface and Volume Properties
  Accessible surface: 716.479  Positive charged surface: 518.492  Negative charged surface: 197.987  Volume: 396.75
  Hydrophobic surface: 523.844  Hydrophilic surface: 192.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01725943
FDA-ZINC03813069