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IBS-ZINC02124978

 MMsINC code: MMs01791179
Type: Neutral
Formula: C27H23N3O2
SMILES:   OC(CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1C)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-17-9-5-6-12-19(17)25-26-21(20-13-7-8-14-22(20)29-26)15-23(30-25)27(32)28-16-24(31)18-10-3-2-4-11-18/h2-15,24,29,31H,16H2,1H3,(H,28,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.99683  SlogP: 5.25042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047951  Sterimol/B1: 2.3051  Sterimol/B2: 4.88818  Sterimol/B3: 5.19745
  Sterimol/B4: 8.98589  Sterimol/L: 20.1516 
 
 Surface and Volume Properties
  Accessible surface: 725.762  Positive charged surface: 385.192  Negative charged surface: 326.268  Volume: 414.75
  Hydrophobic surface: 623.635  Hydrophilic surface: 102.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.