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ENAMINE-ZINC03599321

 MMsINC code: MMs01520812
Type: Neutral
Formula: C22H24N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O4/c1-15(2)23-20(29)24-18(27)14-26-19(28)22(25-21(26)30,17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,25,30)(H2,23,24,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.68728  SlogP: 2.22207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777906  Sterimol/B1: 3.72198  Sterimol/B2: 4.26172  Sterimol/B3: 4.70625
  Sterimol/B4: 5.58651  Sterimol/L: 18.6585 
 
 Surface and Volume Properties
  Accessible surface: 650.81  Positive charged surface: 411.394  Negative charged surface: 239.416  Volume: 383.875
  Hydrophobic surface: 472.604  Hydrophilic surface: 178.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.