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AURORAFEINCHEMIE-ZINC05348042

 MMsINC code: MMs00474518
Type: Neutral
Formula: C15H19N3O3
SMILES:   O1CCN(CC1)Cc1ccc(N2C(=O)C(NC2=O)C)cc1
InChI:   InChI=1/C15H19N3O3/c1-11-14(19)18(15(20)16-11)13-4-2-12(3-5-13)10-17-6-8-21-9-7-17/h2-5,11H,6-10H2,1H3,(H,16,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.34849  SlogP: 1.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912465  Sterimol/B1: 2.22601  Sterimol/B2: 3.87904  Sterimol/B3: 4.12249
  Sterimol/B4: 5.18791  Sterimol/L: 16.1213 
 
 Surface and Volume Properties
  Accessible surface: 513.352  Positive charged surface: 376.644  Negative charged surface: 136.708  Volume: 272.375
  Hydrophobic surface: 372.433  Hydrophilic surface: 140.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00474519
AURORAFEINCHEMIE-ZINC05348042