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ENAMINE-ZINC06650070

 MMsINC code: MMs01691090
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(c1cc(ccc1)C(NC(=O)N)CC(=O)Nc1cccnc1)c1ccccc1
InChI:   InChI=1/C21H20N4O3/c22-21(27)25-19(13-20(26)24-16-7-5-11-23-14-16)15-6-4-10-18(12-15)28-17-8-2-1-3-9-17/h1-12,14,19H,13H2,(H,24,26)(H3,22,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -3.88114  SlogP: 3.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107376  Sterimol/B1: 2.64923  Sterimol/B2: 4.19197  Sterimol/B3: 5.99326
  Sterimol/B4: 6.40838  Sterimol/L: 19.3686 
 
 Surface and Volume Properties
  Accessible surface: 659.314  Positive charged surface: 430.612  Negative charged surface: 228.701  Volume: 356.125
  Hydrophobic surface: 502.231  Hydrophilic surface: 157.083
 
 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.