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ENAMINE-ZINC02630152

 MMsINC code: MMs01261636
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCC)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-2-26-24(28)22(18-19-12-6-3-7-13-19)27-25(29)23(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-23H,2,18H2,1H3,(H,26,28)(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.56409  SlogP: 3.68207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174872  Sterimol/B1: 4.51985  Sterimol/B2: 4.54687  Sterimol/B3: 4.62036
  Sterimol/B4: 8.72496  Sterimol/L: 14.597 
 
 Surface and Volume Properties
  Accessible surface: 656.889  Positive charged surface: 408.846  Negative charged surface: 248.043  Volume: 396.375
  Hydrophobic surface: 578.051  Hydrophilic surface: 78.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.