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PUBCHEM-ZINC01229146

 MMsINC code: MMs02790592
Type: Neutral
Formula: C23H25N5O4
SMILES:   O(C(=O)c1ccc(Nc2nc(nc(C)c2N)Nc2ccc(cc2)C(OCC)=O)cc1)CC
InChI:   InChI=1/C23H25N5O4/c1-4-31-21(29)15-6-10-17(11-7-15)26-20-19(24)14(3)25-23(28-20)27-18-12-8-16(9-13-18)22(30)32-5-2/h6-13H,4-5,24H2,1-3H3,(H2,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -5.89353  SlogP: 4.20782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018351  Sterimol/B1: 2.68777  Sterimol/B2: 2.69213  Sterimol/B3: 3.72068
  Sterimol/B4: 9.93738  Sterimol/L: 23.1808 
 
 Surface and Volume Properties
  Accessible surface: 774.775  Positive charged surface: 521.448  Negative charged surface: 253.327  Volume: 413.75
  Hydrophobic surface: 553.142  Hydrophilic surface: 221.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.