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ENAMINE-ZINC03599335

 MMsINC code: MMs01520819
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-3-16(2)23-19(26)15-25-20(27)22(24-21(25)28,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,26)(H,24,28)/t16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.66052  SlogP: 2.90257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146574  Sterimol/B1: 2.05139  Sterimol/B2: 6.15152  Sterimol/B3: 6.35029
  Sterimol/B4: 7.80122  Sterimol/L: 14.3947 
 
 Surface and Volume Properties
  Accessible surface: 646.893  Positive charged surface: 392.916  Negative charged surface: 253.977  Volume: 373.75
  Hydrophobic surface: 512.654  Hydrophilic surface: 134.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.