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NCID-ZINC04962841

 MMsINC code: MMs02419475
Type: Neutral
Formula: C32H32N2O2
SMILES:   O(C)c1ccc(cc1)C1C(C(NC1C(=O)NCCc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C32H32N2O2/c1-36-27-19-17-25(18-20-27)29-28(24-13-7-3-8-14-24)30(26-15-9-4-10-16-26)34-31(29)32(35)33-22-21-23-11-5-2-6-12-23/h2-20,28-31,34H,21-22H2,1H3,(H,33,35)/t28-,29+,30+,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.62 g/mol  logS: -6.7344  SlogP: 5.73007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853864  Sterimol/B1: 2.56428  Sterimol/B2: 2.70743  Sterimol/B3: 5.02849
  Sterimol/B4: 13.1878  Sterimol/L: 19.1664 
 
 Surface and Volume Properties
  Accessible surface: 784.528  Positive charged surface: 504.684  Negative charged surface: 279.844  Volume: 485.375
  Hydrophobic surface: 725.793  Hydrophilic surface: 58.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.