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ANALYTICONDISCOVERY-ZINC05433659

 MMsINC code: MMs00037466
Type: Neutral
Formula: C24H30N4O6
SMILES:   O1C2C(OCC2NC(=O)CC(CC(O)=O)(C)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C
1
InChI:   InChI=1/C24H30N4O6/c1-24(2,11-20(30)31)10-19(29)26-17-12-33-22-18(13-34-21(17)22)28-23-25-9-8-16(27-23)14-4-6-15(32-3)7-5-14/h4-9,17-18,21-22H,10-13H2,1-3H3,(H,26,29)(H,30,31)(H,25,27,28)/t17-,18-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.526 g/mol  logS: -4.87892  SlogP: 2.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181089  Sterimol/B1: 2.22326  Sterimol/B2: 4.86106  Sterimol/B3: 5.01596
  Sterimol/B4: 5.53121  Sterimol/L: 26.672 
 
 Surface and Volume Properties
  Accessible surface: 776.69  Positive charged surface: 566.394  Negative charged surface: 205.638  Volume: 437.625
  Hydrophobic surface: 556.654  Hydrophilic surface: 220.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00037467
ANALYTICONDISCOVERY-ZINC05433659