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CHEMDIV-ZINC06900157

 MMsINC code: MMs01058577
Type: Neutral
Formula: C22H25N5O3
SMILES:   o1nc(C)c(CCNC(=O)CN2N=Cc3c(n(c4c3cccc4)CCC)C2=O)c1C
InChI:   InChI=1/C22H25N5O3/c1-4-11-26-19-8-6-5-7-17(19)18-12-24-27(22(29)21(18)26)13-20(28)23-10-9-16-14(2)25-30-15(16)3/h5-8,12H,4,9-11,13H2,1-3H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -3.92754  SlogP: 3.07111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536345  Sterimol/B1: 2.03546  Sterimol/B2: 3.69756  Sterimol/B3: 4.32999
  Sterimol/B4: 9.39275  Sterimol/L: 19.183 
 
 Surface and Volume Properties
  Accessible surface: 706.058  Positive charged surface: 442.119  Negative charged surface: 258.379  Volume: 391
  Hydrophobic surface: 546.508  Hydrophilic surface: 159.55
 
 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.