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ANALYTICONDISCOVERY-ZINC05433804

 MMsINC code: MMs00037639
Type: Neutral
Formula: C24H30N4O4
SMILES:   O1C2C(OCC2NCC2CCCCC2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C24H30N4O4/c1-2-4-15(5-3-1)11-26-18-12-29-23-19(13-30-22(18)23)28-24-25-9-8-17(27-24)16-6-7-20-21(10-16)32-14-31-20/h6-10,15,18-19,22-23,26H,1-5,11-14H2,(H,25,27,28)/t18-,19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.528 g/mol  logS: -5.56049  SlogP: 2.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211061  Sterimol/B1: 3.49388  Sterimol/B2: 3.70292  Sterimol/B3: 5.1829
  Sterimol/B4: 6.74205  Sterimol/L: 22.5988 
 
 Surface and Volume Properties
  Accessible surface: 750.272  Positive charged surface: 585.055  Negative charged surface: 159.681  Volume: 416.875
  Hydrophobic surface: 612.41  Hydrophilic surface: 137.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs00037640
ANALYTICONDISCOVERY-ZINC05433804