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PUBCHEM-ZINC05972940

 MMsINC code: MMs03468453
Type: Neutral
Formula: C15H23N3O5
SMILES:   O1C(CO)C(NC(=O)CCCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C15H23N3O5/c1-3-4-5-12(20)16-10-6-13(23-11(10)8-19)18-7-9(2)14(21)17-15(18)22/h7,10-11,13,19H,3-6,8H2,1-2H3,(H,16,20)(H,17,21,22)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.365 g/mol  logS: -1.90759  SlogP: 0.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682412  Sterimol/B1: 2.85142  Sterimol/B2: 3.45492  Sterimol/B3: 3.81226
  Sterimol/B4: 8.52559  Sterimol/L: 17.6969 
 
 Surface and Volume Properties
  Accessible surface: 595.513  Positive charged surface: 416.293  Negative charged surface: 179.219  Volume: 303.125
  Hydrophobic surface: 367.898  Hydrophilic surface: 227.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.