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ENAMINE-ZINC05341740

 MMsINC code: MMs01607924
Type: Neutral
Formula: C13H21N3O3
SMILES:   O=C1N(CC(=O)NCC(C)C)C(=O)NC12CCCC2
InChI:   InChI=1/C13H21N3O3/c1-9(2)7-14-10(17)8-16-11(18)13(15-12(16)19)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,14,17)(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -1.89373  SlogP: 0.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537203  Sterimol/B1: 2.47355  Sterimol/B2: 3.17967  Sterimol/B3: 3.58705
  Sterimol/B4: 5.61883  Sterimol/L: 15.9709 
 
 Surface and Volume Properties
  Accessible surface: 512.013  Positive charged surface: 362.761  Negative charged surface: 149.252  Volume: 260.375
  Hydrophobic surface: 341.26  Hydrophilic surface: 170.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.