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AURORAFEINCHEMIE-ZINC02123688

 MMsINC code: MMs00450904
Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N2C3C4(CC(C5(Nc6c(C35C1)cccc6)CC4)C(OC)=O)CCC2
InChI:   InChI=1/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.78258  SlogP: 2.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26057  Sterimol/B1: 2.1558  Sterimol/B2: 3.2907  Sterimol/B3: 4.56317
  Sterimol/B4: 9.77438  Sterimol/L: 12.1475 
 
 Surface and Volume Properties
  Accessible surface: 536.257  Positive charged surface: 389.642  Negative charged surface: 146.615  Volume: 329.125
  Hydrophobic surface: 456.993  Hydrophilic surface: 79.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.