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OTAVA-ZINC06144149

 MMsINC code: MMs02607685
Type: Neutral
Formula: C29H27N3O
SMILES:   O(CC)c1ccc(NC(c2c3c(n(C)c2-c2ccccc2)cccc3)c2ncccc2)cc1
InChI:   InChI=1/C29H27N3O/c1-3-33-23-18-16-22(17-19-23)31-28(25-14-9-10-20-30-25)27-24-13-7-8-15-26(24)32(2)29(27)21-11-5-4-6-12-21/h4-20,28,31H,3H2,1-2H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.555 g/mol  logS: -6.5686  SlogP: 7.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212755  Sterimol/B1: 3.10475  Sterimol/B2: 6.63702  Sterimol/B3: 6.87905
  Sterimol/B4: 7.52564  Sterimol/L: 17.2599 
 
 Surface and Volume Properties
  Accessible surface: 738.921  Positive charged surface: 463.583  Negative charged surface: 271.92  Volume: 442.125
  Hydrophobic surface: 701.017  Hydrophilic surface: 37.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.