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CHEMDIV-ZINC04793656

 MMsINC code: MMs00956957
Type: Neutral
Formula: C32H34N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCc2c(C1)cccc2)c1c2c(n(c1)C
)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-7-8-15-28(24)34)30-29(25-13-5-6-14-26(25)32(38)35(30)2)31(37)33-17-9-18-36-19-16-22-10-3-4-11-23(22)20-36/h3-8,10-15,21,29-30H,9,16-20H2,1-2H3,(H,33,37)/t29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.65 g/mol  logS: -5.65926  SlogP: 5.37447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885209  Sterimol/B1: 4.18193  Sterimol/B2: 4.38884  Sterimol/B3: 6.36712
  Sterimol/B4: 7.88486  Sterimol/L: 19.7457 
 
 Surface and Volume Properties
  Accessible surface: 808.664  Positive charged surface: 558.333  Negative charged surface: 248.133  Volume: 504.5
  Hydrophobic surface: 749.392  Hydrophilic surface: 59.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00956958
CHEMDIV-ZINC04793656