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IBS-ZINC02441204

 MMsINC code: MMs01865513
Type: Neutral
Formula: C23H33N5O3
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(CCCOC(C)C)c1N)cccc3
InChI:   InChI=1/C23H33N5O3/c1-15(2)30-13-7-11-25-23(29)19-20-22(27-18-10-6-5-9-17(18)26-20)28(21(19)24)12-8-14-31-16(3)4/h5-6,9-10,15-16H,7-8,11-14,24H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -4.72234  SlogP: 3.7931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685453  Sterimol/B1: 4.04846  Sterimol/B2: 4.13635  Sterimol/B3: 4.65194
  Sterimol/B4: 11.3812  Sterimol/L: 21.1818 
 
 Surface and Volume Properties
  Accessible surface: 828.798  Positive charged surface: 585.936  Negative charged surface: 242.862  Volume: 431.625
  Hydrophobic surface: 602.502  Hydrophilic surface: 226.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.