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ENAMINE-ZINC03175240

 MMsINC code: MMs01295560
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N(CCCN(C)C)CCC
InChI:   InChI=1/C16H26N2O2/c1-5-11-18(13-6-12-17(2)3)16(19)14-7-9-15(20-4)10-8-14/h7-10H,5-6,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.10404  SlogP: 2.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400358  Sterimol/B1: 2.36856  Sterimol/B2: 2.39488  Sterimol/B3: 3.82517
  Sterimol/B4: 8.47137  Sterimol/L: 17.582 
 
 Surface and Volume Properties
  Accessible surface: 566.378  Positive charged surface: 449.163  Negative charged surface: 117.215  Volume: 301.375
  Hydrophobic surface: 502.413  Hydrophilic surface: 63.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01295561
ENAMINE-ZINC03175240