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ENAMINE-ZINC03599326

 MMsINC code: MMs01520814
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-16(2)17(3)24-20(27)15-26-21(28)23(25-22(26)29,19-12-8-5-9-13-19)14-18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3,(H,24,27)(H,25,29)/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.86229  SlogP: 3.14857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10034  Sterimol/B1: 3.83776  Sterimol/B2: 3.98745  Sterimol/B3: 7.06265
  Sterimol/B4: 7.12739  Sterimol/L: 15.5349 
 
 Surface and Volume Properties
  Accessible surface: 663.218  Positive charged surface: 401.447  Negative charged surface: 261.772  Volume: 391.5
  Hydrophobic surface: 513.692  Hydrophilic surface: 149.526
 
 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.