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PUBCHEM-ZINC03259750

 MMsINC code: MMs03010018
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3)C
InChI:   InChI=1/C23H25N5O2/c1-14-11-15(2)13-16(12-14)28-21(24)19(23(29)25-9-6-10-30-3)20-22(28)27-18-8-5-4-7-17(18)26-20/h4-5,7-8,11-13H,6,9-10,24H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.84079  SlogP: 3.53904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671681  Sterimol/B1: 2.71221  Sterimol/B2: 4.94175  Sterimol/B3: 5.95723
  Sterimol/B4: 9.76452  Sterimol/L: 19.2468 
 
 Surface and Volume Properties
  Accessible surface: 746.045  Positive charged surface: 511.811  Negative charged surface: 234.234  Volume: 396.875
  Hydrophobic surface: 610.099  Hydrophilic surface: 135.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.