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ENAMINE-ZINC03326726

 MMsINC code: MMs01373752
Type: Ionized
Formula: C19H29N2O2+
SMILES:   O=C(C[NH+]1CCC(CC1)C)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C19H28N2O2/c1-14(2)12-19(23)20-17-6-4-16(5-7-17)18(22)13-21-10-8-15(3)9-11-21/h4-7,14-15H,8-13H2,1-3H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -4.27432  SlogP: 2.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232771  Sterimol/B1: 2.76349  Sterimol/B2: 3.24641  Sterimol/B3: 3.32137
  Sterimol/B4: 4.77662  Sterimol/L: 21.6411 
 
 Surface and Volume Properties
  Accessible surface: 627.429  Positive charged surface: 461.268  Negative charged surface: 166.161  Volume: 339.5
  Hydrophobic surface: 492.075  Hydrophilic surface: 135.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01373751
ENAMINE-ZINC03326726