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IBS-ZINC02270688

 MMsINC code: MMs01820008
Type: Neutral
Formula: C28H32N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)C(C)C1CC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C28H32N2O/c1-5-25-20(4)27(29-23-11-7-6-8-12-23)24-13-9-10-14-26(24)30(25)28(31)22-17-15-21(16-18-22)19(2)3/h6-20,25,27,29H,5H2,1-4H3/t20-,25+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=288.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -7.39896  SlogP: 7.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111381  Sterimol/B1: 2.24985  Sterimol/B2: 3.14501  Sterimol/B3: 4.79724
  Sterimol/B4: 9.79302  Sterimol/L: 16.753 
 
 Surface and Volume Properties
  Accessible surface: 676.126  Positive charged surface: 430.19  Negative charged surface: 245.936  Volume: 426.125
  Hydrophobic surface: 581.885  Hydrophilic surface: 94.241
 
 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.