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PUBCHEM-ZINC04172470

 MMsINC code: MMs03095915
Type: Neutral
Formula: C32H31N3O
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C32H31N3O/c1-25-12-8-9-17-28(25)29(30-23-33-31-18-10-11-20-35(30)31)22-32(36)34(24-27-15-6-3-7-16-27)21-19-26-13-4-2-5-14-26/h2-18,20,23,29H,19,21-22,24H2,1H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.62 g/mol  logS: -6.46582  SlogP: 6.74889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279589  Sterimol/B1: 2.97589  Sterimol/B2: 4.24207  Sterimol/B3: 7.6511
  Sterimol/B4: 10.0887  Sterimol/L: 18.1558 
 
 Surface and Volume Properties
  Accessible surface: 786.511  Positive charged surface: 458.129  Negative charged surface: 328.382  Volume: 488
  Hydrophobic surface: 752.975  Hydrophilic surface: 33.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.