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CHEMBLOCK-ZINC01156121

 MMsINC code: MMs00517067
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCCC1CN1C(=O)\C(=C\c2ccc(N(CC)CC)cc2)\C(=O)NC1=O
InChI:   InChI=1/C20H25N3O4/c1-3-22(4-2)15-9-7-14(8-10-15)12-17-18(24)21-20(26)23(19(17)25)13-16-6-5-11-27-16/h7-10,12,16H,3-6,11,13H2,1-2H3,(H,21,24,26)/b17-12+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.98196  SlogP: 2.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386993  Sterimol/B1: 2.33792  Sterimol/B2: 3.55196  Sterimol/B3: 3.83375
  Sterimol/B4: 6.68391  Sterimol/L: 19.1719 
 
 Surface and Volume Properties
  Accessible surface: 643.868  Positive charged surface: 459.231  Negative charged surface: 184.637  Volume: 355.125
  Hydrophobic surface: 457.57  Hydrophilic surface: 186.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.