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ENAMINE-ZINC03440320

 MMsINC code: MMs01443620
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CC(NC(C(=O)Nc1ccc(cc1)C(C)(C)C)C)C)C
InChI:   InChI=1/C17H28N2O2/c1-12(11-21-6)18-13(2)16(20)19-15-9-7-14(8-10-15)17(3,4)5/h7-10,12-13,18H,11H2,1-6H3,(H,19,20)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -4.17055  SlogP: 2.9356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055561  Sterimol/B1: 2.05056  Sterimol/B2: 4.57747  Sterimol/B3: 5.02719
  Sterimol/B4: 5.37858  Sterimol/L: 17.8078 
 
 Surface and Volume Properties
  Accessible surface: 595.773  Positive charged surface: 434.226  Negative charged surface: 161.548  Volume: 317.75
  Hydrophobic surface: 455.903  Hydrophilic surface: 139.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01443621
ENAMINE-ZINC03440320