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ENAMINE-ZINC03370468

 MMsINC code: MMs01401455
Type: Neutral
Formula: C18H31N3O3
SMILES:   O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C18H31N3O3/c1-13(2)10-20(11-14(3)4)15(22)12-21-16(23)18(19-17(21)24)8-6-5-7-9-18/h13-14H,5-12H2,1-4H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -3.03371  SlogP: 2.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072  Sterimol/B1: 2.77224  Sterimol/B2: 2.99946  Sterimol/B3: 4.25606
  Sterimol/B4: 8.49415  Sterimol/L: 15.4922 
 
 Surface and Volume Properties
  Accessible surface: 600.129  Positive charged surface: 423.685  Negative charged surface: 176.444  Volume: 341.5
  Hydrophobic surface: 428.505  Hydrophilic surface: 171.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.