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MAYBRIDGE-ZINC04304931

 MMsINC code: MMs02164790
Type: Neutral
Formula: C20H29N5O5
SMILES:   O1C(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C20H29N5O5/c1-19(2,3)17(26)28-8-12-11(30-18(27)20(4,5)6)7-13(29-12)25-10-24-14-15(21)22-9-23-16(14)25/h9-13H,7-8H2,1-6H3,(H2,21,22,23)/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.482 g/mol  logS: -3.81375  SlogP: 2.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903219  Sterimol/B1: 2.90063  Sterimol/B2: 4.41223  Sterimol/B3: 4.62382
  Sterimol/B4: 10.476  Sterimol/L: 16.6577 
 
 Surface and Volume Properties
  Accessible surface: 731.143  Positive charged surface: 531.255  Negative charged surface: 199.889  Volume: 400.625
  Hydrophobic surface: 418.193  Hydrophilic surface: 312.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.