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CHEMDIV-ZINC03912233

 MMsINC code: MMs00921126
Type: Neutral
Formula: C18H23N5O3
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N(CCOC)CCOC)cc1
InChI:   InChI=1/C18H23N5O3/c1-24-10-8-22(9-11-25-2)17-16-12-21-23(18(16)20-13-19-17)14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -3.62716  SlogP: 1.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440924  Sterimol/B1: 2.24769  Sterimol/B2: 2.36911  Sterimol/B3: 5.37938
  Sterimol/B4: 6.88938  Sterimol/L: 19.3318 
 
 Surface and Volume Properties
  Accessible surface: 625.657  Positive charged surface: 523.465  Negative charged surface: 97.5443  Volume: 342.625
  Hydrophobic surface: 541.469  Hydrophilic surface: 84.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.