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PUBCHEM-ZINC04264953

 MMsINC code: MMs03109479
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc2c([nH]cc2CCNc2ncncc2-c2ccc(cc2)C(=O)N(C)C)cc1
InChI:   InChI=1/C24H25N5O2/c1-29(2)24(30)17-6-4-16(5-7-17)21-14-25-15-28-23(21)26-11-10-18-13-27-22-9-8-19(31-3)12-20(18)22/h4-9,12-15,27H,10-11H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.03163  SlogP: 3.98987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108705  Sterimol/B1: 2.42465  Sterimol/B2: 5.03933  Sterimol/B3: 5.88277
  Sterimol/B4: 9.86206  Sterimol/L: 19.0122 
 
 Surface and Volume Properties
  Accessible surface: 732.269  Positive charged surface: 542.226  Negative charged surface: 181.26  Volume: 407.625
  Hydrophobic surface: 569.267  Hydrophilic surface: 163.002
 
 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.