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PUBCHEM-ZINC05459625

 MMsINC code: MMs03276154
Type: Neutral
Formula: C19H27N3O3
SMILES:   O(C(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C)CC
InChI:   InChI=1/C19H27N3O3/c1-4-25-19(24)17(9-12(2)3)22-18(23)15(20)10-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,21H,4,9-10,20H2,1-3H3,(H,22,23)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.86854  SlogP: 2.13167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633912  Sterimol/B1: 2.83294  Sterimol/B2: 3.55047  Sterimol/B3: 4.49719
  Sterimol/B4: 6.96961  Sterimol/L: 18.9967 
 
 Surface and Volume Properties
  Accessible surface: 628.546  Positive charged surface: 420.813  Negative charged surface: 205.191  Volume: 348.625
  Hydrophobic surface: 430.665  Hydrophilic surface: 197.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03276155
PUBCHEM-ZINC05459625