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ENAMINE-ZINC05658068

 MMsINC code: MMs01631182
Type: Tautomer
Formula: C28H22N2O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C28H22N2O2/c1-18-14-15-26(19(2)16-18)30-27(31)23-12-6-5-11-22(23)24(28(30)32)17-29-25-13-7-9-20-8-3-4-10-21(20)25/h3-17,29H,1-2H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -8.14382  SlogP: 6.09664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601614  Sterimol/B1: 3.35522  Sterimol/B2: 4.0002  Sterimol/B3: 5.24819
  Sterimol/B4: 8.55435  Sterimol/L: 19.4604 
 
 Surface and Volume Properties
  Accessible surface: 689.132  Positive charged surface: 352.737  Negative charged surface: 326.466  Volume: 408.875
  Hydrophobic surface: 637.279  Hydrophilic surface: 51.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01631181
ENAMINE-ZINC05658068