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PUBCHEM-ZINC06548671

 MMsINC code: MMs03791762
Type: Neutral
Formula: C27H26N2O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ncccc1)C1CC(CCC1)c1ccccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c30-27(26-18-22-11-4-5-15-25(22)31-26)29(19-23-13-6-7-16-28-23)24-14-8-12-21(17-24)20-9-2-1-3-10-20/h1-7,9-11,13,15-16,18,21,24H,8,12,14,17,19H2/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.65925  SlogP: 6.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847934  Sterimol/B1: 2.99023  Sterimol/B2: 3.0342  Sterimol/B3: 4.75495
  Sterimol/B4: 9.18532  Sterimol/L: 17.5131 
 
 Surface and Volume Properties
  Accessible surface: 685.393  Positive charged surface: 430.402  Negative charged surface: 249.314  Volume: 411.375
  Hydrophobic surface: 652.317  Hydrophilic surface: 33.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.