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AURORAFEINCHEMIE-ZINC04623674

 MMsINC code: MMs00469995
Type: Neutral
Formula: C20H28N2O3
SMILES:   OC(=O)CCNC(=O)c1cc2c(NC3C(CCC(C3)C)C2(C)C)cc1
InChI:   InChI=1/C20H28N2O3/c1-12-4-6-14-17(10-12)22-16-7-5-13(11-15(16)20(14,2)3)19(25)21-9-8-18(23)24/h5,7,11-12,14,17,22H,4,6,8-10H2,1-3H3,(H,21,25)(H,23,24)/t12-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.28046  SlogP: 3.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597725  Sterimol/B1: 2.23393  Sterimol/B2: 3.39815  Sterimol/B3: 4.38496
  Sterimol/B4: 6.95639  Sterimol/L: 19.3723 
 
 Surface and Volume Properties
  Accessible surface: 604.337  Positive charged surface: 412.877  Negative charged surface: 191.46  Volume: 343
  Hydrophobic surface: 395.962  Hydrophilic surface: 208.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00469996
AURORAFEINCHEMIE-ZINC04623674