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AURORAFEINCHEMIE-ZINC04083050

 MMsINC code: MMs00467424
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)CC)CC(C)C
InChI:   InChI=1/C27H31N3O2/c1-5-18-10-12-19(13-11-18)21-15-30-23(31)16-29(14-17(2)3)26(32)27(30,4)25-24(21)20-8-6-7-9-22(20)28-25/h6-13,17,21,28H,5,14-16H2,1-4H3/t21-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.95669  SlogP: 4.72927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961371  Sterimol/B1: 3.93911  Sterimol/B2: 4.91399  Sterimol/B3: 5.5446
  Sterimol/B4: 6.70033  Sterimol/L: 18.8653 
 
 Surface and Volume Properties
  Accessible surface: 688.213  Positive charged surface: 454.872  Negative charged surface: 230.127  Volume: 432.875
  Hydrophobic surface: 553.361  Hydrophilic surface: 134.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.