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OAKWOOD-ZINC04255667

 MMsINC code: MMs02550333
Type: Ionized
Formula: C19H31N2O2+
SMILES:   O(Cc1ccccc1)C(=O)N(C(C(C)(C)C)C[NH+]1CCCC1)C
InChI:   InChI=1/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.469 g/mol  logS: -2.86024  SlogP: 2.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133268  Sterimol/B1: 2.29191  Sterimol/B2: 3.02154  Sterimol/B3: 5.32423
  Sterimol/B4: 8.60535  Sterimol/L: 15.6282 
 
 Surface and Volume Properties
  Accessible surface: 608.614  Positive charged surface: 451.805  Negative charged surface: 156.81  Volume: 348.625
  Hydrophobic surface: 532.845  Hydrophilic surface: 75.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02550332
OAKWOOD-ZINC04255667