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IBS-ZINC02386924

 MMsINC code: MMs01848563
Type: Neutral
Formula: C23H30N4O3
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCCOC(C)C)c1N)cccc3)C1CCCCC1
InChI:   InChI=1/C23H30N4O3/c1-15(2)29-14-8-13-27-21(24)19(23(28)30-16-9-4-3-5-10-16)20-22(27)26-18-12-7-6-11-17(18)25-20/h6-7,11-12,15-16H,3-5,8-10,13-14,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -5.43025  SlogP: 4.7377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653601  Sterimol/B1: 2.25115  Sterimol/B2: 2.50876  Sterimol/B3: 5.22129
  Sterimol/B4: 12.2999  Sterimol/L: 19.0092 
 
 Surface and Volume Properties
  Accessible surface: 741.982  Positive charged surface: 519.685  Negative charged surface: 222.297  Volume: 406.5
  Hydrophobic surface: 585.661  Hydrophilic surface: 156.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.