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OTAVA-ZINC01803523

 MMsINC code: MMs02564345
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(N\N=C(\C=C\c1ccccc1)/c1ccccc1)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C27H27N3O2/c1-20(2)19-26(31)28-24-16-14-23(15-17-24)27(32)30-29-25(22-11-7-4-8-12-22)18-13-21-9-5-3-6-10-21/h3-18,20H,19H2,1-2H3,(H,28,31)(H,30,32)/b18-13+,29-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.55233  SlogP: 5.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192224  Sterimol/B1: 2.94229  Sterimol/B2: 4.19256  Sterimol/B3: 4.85811
  Sterimol/B4: 7.11776  Sterimol/L: 23.4437 
 
 Surface and Volume Properties
  Accessible surface: 771.143  Positive charged surface: 442.703  Negative charged surface: 328.44  Volume: 435.125
  Hydrophobic surface: 637.107  Hydrophilic surface: 134.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.