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PUBCHEM-ZINC04762230

 MMsINC code: MMs03167642
Type: Neutral
Formula: C21H24N4O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N
InChI:   InChI=1/C21H24N4O5/c22-18(26)12-23-19(27)13-24-20(28)17(11-15-7-3-1-4-8-15)25-21(29)30-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.0609  SlogP: 0.50817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029343  Sterimol/B1: 2.3202  Sterimol/B2: 3.30084  Sterimol/B3: 3.55789
  Sterimol/B4: 9.63164  Sterimol/L: 22.1741 
 
 Surface and Volume Properties
  Accessible surface: 716.57  Positive charged surface: 448.123  Negative charged surface: 268.447  Volume: 385.375
  Hydrophobic surface: 464.989  Hydrophilic surface: 251.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.