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AURORAFEINCHEMIE-ZINC04089623

 MMsINC code: MMs00468433
Type: Ionized
Formula: C17H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CC(CC(C1)C)C)Cc1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)/p-1/t12-,13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -2.74169  SlogP: 1.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189748  Sterimol/B1: 2.19122  Sterimol/B2: 3.84585  Sterimol/B3: 6.27685
  Sterimol/B4: 6.74836  Sterimol/L: 13.3795 
 
 Surface and Volume Properties
  Accessible surface: 551.26  Positive charged surface: 354.408  Negative charged surface: 196.852  Volume: 307.25
  Hydrophobic surface: 415.154  Hydrophilic surface: 136.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00468432
AURORAFEINCHEMIE-ZINC04089623