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PUBCHEM-ZINC03147004

 MMsINC code: MMs03001222
Type: Neutral
Formula: C30H31N3O2
SMILES:   O=C(N(C(C(=O)Nc1c(cccc1C)C)c1ccccc1)CCCC)c1nc2c(cc1)cccc2
InChI:   InChI=1/C30H31N3O2/c1-4-5-20-33(30(35)26-19-18-23-14-9-10-17-25(23)31-26)28(24-15-7-6-8-16-24)29(34)32-27-21(2)12-11-13-22(27)3/h6-19,28H,4-5,20H2,1-3H3,(H,32,34)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.597 g/mol  logS: -7.29595  SlogP: 6.56944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116952  Sterimol/B1: 2.24761  Sterimol/B2: 4.13864  Sterimol/B3: 4.16817
  Sterimol/B4: 11.04  Sterimol/L: 17.495 
 
 Surface and Volume Properties
  Accessible surface: 738.22  Positive charged surface: 431.432  Negative charged surface: 300.836  Volume: 471.875
  Hydrophobic surface: 672.219  Hydrophilic surface: 66.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.