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AURORAFEINCHEMIE-ZINC03999940

 MMsINC code: MMs00460317
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CCCCC)c1cc(ccc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C25H30N2O2/c1-4-5-8-16-29-20-11-9-10-19(17-20)14-15-25-24(2,3)21-12-6-7-13-22(21)27(25)18-23(28)26-25/h6-7,9-15,17H,4-5,8,16,18H2,1-3H3,(H,26,28)/b15-14+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -6.16059  SlogP: 4.8927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441307  Sterimol/B1: 4.32222  Sterimol/B2: 4.41877  Sterimol/B3: 4.5589
  Sterimol/B4: 5.93318  Sterimol/L: 21.3966 
 
 Surface and Volume Properties
  Accessible surface: 707.137  Positive charged surface: 451.944  Negative charged surface: 255.193  Volume: 401.5
  Hydrophobic surface: 572.458  Hydrophilic surface: 134.679
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.