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AURORAFEINCHEMIE-ZINC02154882

 MMsINC code: MMs00451798
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)C(NC(=O)NCCc1c2c([nH]c1)cccc2)C(CC)C
InChI:   InChI=1/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.96541  SlogP: 2.50887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423124  Sterimol/B1: 2.89334  Sterimol/B2: 3.32744  Sterimol/B3: 3.35484
  Sterimol/B4: 7.09481  Sterimol/L: 17.6649 
 
 Surface and Volume Properties
  Accessible surface: 596.047  Positive charged surface: 378.952  Negative charged surface: 212.712  Volume: 314.25
  Hydrophobic surface: 378.408  Hydrophilic surface: 217.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00451799
AURORAFEINCHEMIE-ZINC02154882