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ENAMINE-ZINC03410706

 MMsINC code: MMs01425536
Type: Tautomer
Formula: C27H21N3O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C27H21N3O2/c1-17-12-13-25(18(2)15-17)30-26(31)20-8-4-3-7-19(20)22(27(30)32)16-29-24-11-5-10-23-21(24)9-6-14-28-23/h3-16,29H,1-2H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.484 g/mol  logS: -6.85448  SlogP: 5.49164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646638  Sterimol/B1: 3.97389  Sterimol/B2: 4.12305  Sterimol/B3: 4.43028
  Sterimol/B4: 8.46962  Sterimol/L: 19.3769 
 
 Surface and Volume Properties
  Accessible surface: 681.933  Positive charged surface: 373.563  Negative charged surface: 303.159  Volume: 404.125
  Hydrophobic surface: 607.413  Hydrophilic surface: 74.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01425535
ENAMINE-ZINC03410706