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AURORAFEINCHEMIE-ZINC05177679

 MMsINC code: MMs00472660
Type: Neutral
Formula: C15H21N3O4
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -1.60868  SlogP: 1.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703612  Sterimol/B1: 2.24479  Sterimol/B2: 3.25312  Sterimol/B3: 4.33127
  Sterimol/B4: 5.64399  Sterimol/L: 17.3926 
 
 Surface and Volume Properties
  Accessible surface: 558.529  Positive charged surface: 409.721  Negative charged surface: 148.808  Volume: 290.75
  Hydrophobic surface: 368.42  Hydrophilic surface: 190.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00472661
AURORAFEINCHEMIE-ZINC05177679