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CHEMDIV-ZINC04672394

 MMsINC code: MMs00941165
Type: Neutral
Formula: C27H34N2O2
SMILES:   O=C1N(CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C)C1CCCC(C)C1C
InChI:   InChI=1/C27H34N2O2/c1-19-12-14-23(15-13-19)26-27(31)29(24-11-7-8-20(2)21(24)3)18-25(30)28(26)17-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20-21,24,26H,7-8,11,16-18H2,1-3H3/t20-,21-,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.13186  SlogP: 4.86979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879597  Sterimol/B1: 2.09695  Sterimol/B2: 2.99547  Sterimol/B3: 4.69914
  Sterimol/B4: 10.8672  Sterimol/L: 18.7226 
 
 Surface and Volume Properties
  Accessible surface: 700.822  Positive charged surface: 457.75  Negative charged surface: 243.071  Volume: 433.125
  Hydrophobic surface: 614.176  Hydrophilic surface: 86.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.