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IBS-ZINC02274027

 MMsINC code: MMs01821172
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)C(C)C1CC)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O/c1-4-23-19(3)25(27-21-10-6-5-7-11-21)22-12-8-9-13-24(22)28(23)26(29)20-16-14-18(2)15-17-20/h5-17,19,23,25,27H,4H2,1-3H3/t19-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.36852  SlogP: 6.31882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111115  Sterimol/B1: 2.12467  Sterimol/B2: 2.99879  Sterimol/B3: 4.91604
  Sterimol/B4: 9.93305  Sterimol/L: 16.7399 
 
 Surface and Volume Properties
  Accessible surface: 633.154  Positive charged surface: 387.783  Negative charged surface: 245.371  Volume: 390.375
  Hydrophobic surface: 578.587  Hydrophilic surface: 54.567
 
 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.