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AURORAFEINCHEMIE-ZINC04000022

 MMsINC code: MMs00460380
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(CCC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-4-15-27-20-12-8-5-9-17(20)13-14-23-22(2,3)18-10-6-7-11-19(18)25(23)16-21(26)24-23/h5-14H,4,15-16H2,1-3H3,(H,24,26)/b14-13+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.13015  SlogP: 4.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180861  Sterimol/B1: 3.1607  Sterimol/B2: 5.26902  Sterimol/B3: 5.4984
  Sterimol/B4: 8.94934  Sterimol/L: 14.6877 
 
 Surface and Volume Properties
  Accessible surface: 630.337  Positive charged surface: 399.257  Negative charged surface: 231.08  Volume: 367.875
  Hydrophobic surface: 498.498  Hydrophilic surface: 131.839
 
 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.