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PUBCHEM-ZINC06024963

 MMsINC code: MMs03499981
Type: Neutral
Formula: C18H23N5O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)c1[nH]cnc1)CO
InChI:   InChI=1/C18H23N5O4/c1-27-16-5-3-2-4-15(16)22-6-8-23(9-7-22)18(26)14(11-24)21-17(25)13-10-19-12-20-13/h2-5,10,12,14,24H,6-9,11H2,1H3,(H,19,20)(H,21,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -2.07316  SlogP: -0.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653609  Sterimol/B1: 3.47774  Sterimol/B2: 3.52214  Sterimol/B3: 4.46501
  Sterimol/B4: 7.17774  Sterimol/L: 18.1342 
 
 Surface and Volume Properties
  Accessible surface: 646.578  Positive charged surface: 496.058  Negative charged surface: 150.52  Volume: 347.875
  Hydrophobic surface: 471.834  Hydrophilic surface: 174.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.