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CHEMDIV-ZINC02030714

 MMsINC code: MMs00869999
Type: Neutral
Formula: C35H33N3O4
SMILES:   O=C1N(C(CC)C(=O)N(C(C(=O)Nc2c(cccc2C)C)c2ccccc2)Cc2ccccc2)C(
=O)c2c1cccc2
InChI:   InChI=1/C35H33N3O4/c1-4-29(38-33(40)27-20-11-12-21-28(27)34(38)41)35(42)37(22-25-16-7-5-8-17-25)31(26-18-9-6-10-19-26)32(39)36-30-23(2)14-13-15-24(30)3/h5-21,29,31H,4,22H2,1-3H3,(H,36,39)/t29-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=314.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.666 g/mol  logS: -8.38346  SlogP: 6.44874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240805  Sterimol/B1: 2.41109  Sterimol/B2: 6.73628  Sterimol/B3: 7.07459
  Sterimol/B4: 8.61069  Sterimol/L: 18.4752 
 
 Surface and Volume Properties
  Accessible surface: 819.079  Positive charged surface: 453.392  Negative charged surface: 365.686  Volume: 540.25
  Hydrophobic surface: 718.973  Hydrophilic surface: 100.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.