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COMGENEX-ZINC04420440

 MMsINC code: MMs01137995
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C(=O)CNC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N(C)C)cc1)CC
InChI:   InChI=1/C22H28N4O4/c1-5-30-20(27)14-23-22(29)25-17-11-12-19(26(3)4)18(13-17)21(28)24-15(2)16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3,(H,24,28)(H2,23,25,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.33222  SlogP: 3.0237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056949  Sterimol/B1: 3.36362  Sterimol/B2: 4.07577  Sterimol/B3: 6.31548
  Sterimol/B4: 7.83727  Sterimol/L: 19.1068 
 
 Surface and Volume Properties
  Accessible surface: 751.235  Positive charged surface: 530.577  Negative charged surface: 220.658  Volume: 405.875
  Hydrophobic surface: 575.66  Hydrophilic surface: 175.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.