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ASINEX-ZINC03010516

 MMsINC code: MMs00283325
Type: Neutral
Formula: C16H29N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C16H29N3O4/c1-10(2)9-11(18-15(22)23-16(3,4)5)14(21)19-8-6-7-12(19)13(17)20/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,22)/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.425 g/mol  logS: -3.2785  SlogP: 1.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143717  Sterimol/B1: 2.62494  Sterimol/B2: 3.79089  Sterimol/B3: 5.96349
  Sterimol/B4: 6.67988  Sterimol/L: 15.3834 
 
 Surface and Volume Properties
  Accessible surface: 587.839  Positive charged surface: 415.231  Negative charged surface: 172.608  Volume: 326
  Hydrophobic surface: 364.275  Hydrophilic surface: 223.564
 
 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: no related molecules available.