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PUBCHEM-ZINC04717120

 MMsINC code: MMs03162697
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)C(NC(=O)CCC)C(CC)C
InChI:   InChI=1/C25H34N2O2/c1-4-12-23(28)26-24(20(3)5-2)25(29)27(19-22-15-10-7-11-16-22)18-17-21-13-8-6-9-14-21/h6-11,13-16,20,24H,4-5,12,17-19H2,1-3H3,(H,26,28)/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.39728  SlogP: 4.85527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960579  Sterimol/B1: 2.41193  Sterimol/B2: 2.81898  Sterimol/B3: 5.38759
  Sterimol/B4: 10.8958  Sterimol/L: 17.9974 
 
 Surface and Volume Properties
  Accessible surface: 706.842  Positive charged surface: 445.132  Negative charged surface: 261.71  Volume: 422.875
  Hydrophobic surface: 604.868  Hydrophilic surface: 101.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.