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ASINEX-ZINC04186276

 MMsINC code: MMs00316038
Type: Neutral
Formula: C16H29N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C16H29N3O4/c1-6-10(2)12(18-15(22)23-16(3,4)5)14(21)19-9-7-8-11(19)13(17)20/h10-12H,6-9H2,1-5H3,(H2,17,20)(H,18,22)/t10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.425 g/mol  logS: -2.96505  SlogP: 1.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155241  Sterimol/B1: 2.14141  Sterimol/B2: 4.6081  Sterimol/B3: 4.70169
  Sterimol/B4: 7.43992  Sterimol/L: 15.2723 
 
 Surface and Volume Properties
  Accessible surface: 573.74  Positive charged surface: 412.565  Negative charged surface: 161.175  Volume: 325.875
  Hydrophobic surface: 354.628  Hydrophilic surface: 219.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.