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AURORAFEINCHEMIE-ZINC03352316

 MMsINC code: MMs00456070
Type: Ionized
Formula: C17H27N2O3+
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)CC[NH+](C)C
InChI:   InChI=1/C17H26N2O3/c1-12(2)15(17(21)22-11-10-19(4)5)18-16(20)14-8-6-13(3)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,18,20)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -3.01735  SlogP: 0.43712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114581  Sterimol/B1: 3.50555  Sterimol/B2: 3.80148  Sterimol/B3: 6.103
  Sterimol/B4: 6.44551  Sterimol/L: 13.9321 
 
 Surface and Volume Properties
  Accessible surface: 580.029  Positive charged surface: 435.698  Negative charged surface: 144.331  Volume: 324.125
  Hydrophobic surface: 470.05  Hydrophilic surface: 109.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00456069
AURORAFEINCHEMIE-ZINC03352316