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PUBCHEM-ZINC03625098

 MMsINC code: MMs03025619
Type: Tautomer
Formula: C31H32N4O3
SMILES:   O=C(\C=C(\O)/N(Cc1cc2c(cc1)cccc2)c1cc(ccc1)C(=O)N(CCC(C)C)C)
c1ncccn1
InChI:   InChI=1/C31H32N4O3/c1-22(2)14-17-34(3)31(38)26-10-6-11-27(19-26)35(29(37)20-28(36)30-32-15-7-16-33-30)21-23-12-13-24-8-4-5-9-25(24)18-23/h4-13,15-16,18-20,22,37H,14,17,21H2,1-3H3/b29-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.622 g/mol  logS: -7.62742  SlogP: 6.3032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101993  Sterimol/B1: 3.4047  Sterimol/B2: 5.26273  Sterimol/B3: 5.47359
  Sterimol/B4: 9.69619  Sterimol/L: 20.2641 
 
 Surface and Volume Properties
  Accessible surface: 844.201  Positive charged surface: 557.111  Negative charged surface: 277.863  Volume: 504.125
  Hydrophobic surface: 695.067  Hydrophilic surface: 149.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03025617
PUBCHEM-ZINC03625098