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PUBCHEM-ZINC01412848

 MMsINC code: MMs02802742
Type: Neutral
Formula: C27H28N2O2
SMILES:   O=C1N(C(C1)c1ccccc1)C1(CCCCC1)C(=O)NCc1c2c(ccc1)cccc2
InChI:   InChI=1/C27H28N2O2/c30-25-18-24(21-11-3-1-4-12-21)29(25)27(16-7-2-8-17-27)26(31)28-19-22-14-9-13-20-10-5-6-15-23(20)22/h1,3-6,9-15,24H,2,7-8,16-19H2,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.74527  SlogP: 5.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137501  Sterimol/B1: 2.53473  Sterimol/B2: 4.4726  Sterimol/B3: 4.79313
  Sterimol/B4: 9.09207  Sterimol/L: 16.2038 
 
 Surface and Volume Properties
  Accessible surface: 669.179  Positive charged surface: 372.007  Negative charged surface: 247.998  Volume: 415
  Hydrophobic surface: 615.569  Hydrophilic surface: 53.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.