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PUBCHEM-ZINC06521175

 MMsINC code: MMs03779575
Type: Neutral
Formula: C14H21N3O5
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(N2CCOCC2)CC1CO
InChI:   InChI=1/C14H21N3O5/c1-9-7-17(14(20)15-12(9)19)13-11(6-10(8-18)22-13)16-2-4-21-5-3-16/h7,10-11,13,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -0.68482  SlogP: -0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169696  Sterimol/B1: 2.35648  Sterimol/B2: 4.66614  Sterimol/B3: 5.40074
  Sterimol/B4: 6.40889  Sterimol/L: 12.7574 
 
 Surface and Volume Properties
  Accessible surface: 516.229  Positive charged surface: 388.153  Negative charged surface: 128.076  Volume: 280.25
  Hydrophobic surface: 338.827  Hydrophilic surface: 177.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03779576
PUBCHEM-ZINC06521175