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IBS-ZINC02277288

 MMsINC code: MMs01822115
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)C(CC)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-3-22(20-12-6-4-7-13-20)26(29)28-19(2)18-24(23-16-10-11-17-25(23)28)27-21-14-8-5-9-15-21/h4-17,19,22,24,27H,3,18H2,1-2H3/t19-,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.26952  SlogP: 6.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897773  Sterimol/B1: 2.56456  Sterimol/B2: 4.12419  Sterimol/B3: 6.33568
  Sterimol/B4: 6.54376  Sterimol/L: 18.8958 
 
 Surface and Volume Properties
  Accessible surface: 648.318  Positive charged surface: 378.042  Negative charged surface: 270.276  Volume: 391.75
  Hydrophobic surface: 590.023  Hydrophilic surface: 58.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.