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AURORAFEINCHEMIE-ZINC02633722

 MMsINC code: MMs00455244
Type: Neutral
Formula: C16H25N3O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C(NC(=O)N)C(CC)C
InChI:   InChI=1/C16H25N3O3/c1-4-11(2)14(19-16(17)21)15(20)18-10-9-12-5-7-13(22-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,20)(H3,17,19,21)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -3.00861  SlogP: 1.43687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604891  Sterimol/B1: 2.11851  Sterimol/B2: 3.52678  Sterimol/B3: 3.85738
  Sterimol/B4: 7.06667  Sterimol/L: 18.3142 
 
 Surface and Volume Properties
  Accessible surface: 585.945  Positive charged surface: 418.95  Negative charged surface: 166.995  Volume: 309.125
  Hydrophobic surface: 397.097  Hydrophilic surface: 188.848
 
 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: no related molecules available.