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ENAMINE-ZINC06849195

 MMsINC code: MMs01705249
Type: Neutral
Formula: C13H21N3O3
SMILES:   O=C1N(CC(=O)NC)C(=O)N(C)C12CCC(CC2)C
InChI:   InChI=1/C13H21N3O3/c1-9-4-6-13(7-5-9)11(18)16(8-10(17)14-2)12(19)15(13)3/h9H,4-8H2,1-3H3,(H,14,17)/t9-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -2.08743  SlogP: 0.5753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11463  Sterimol/B1: 3.13391  Sterimol/B2: 3.7871  Sterimol/B3: 4.26581
  Sterimol/B4: 4.49335  Sterimol/L: 15.5041 
 
 Surface and Volume Properties
  Accessible surface: 482.416  Positive charged surface: 367.487  Negative charged surface: 114.929  Volume: 257.125
  Hydrophobic surface: 346.131  Hydrophilic surface: 136.285
 
 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.