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NCID-ZINC01873223

 MMsINC code: MMs02377059
Type: Neutral
Formula: C22H25N7O2
SMILES:   O=C(N(C)C)c1cc(NC(=O)NCc2ccc(cc2)-c2c(nc(nc2N)N)C)ccc1
InChI:   InChI=1/C22H25N7O2/c1-13-18(19(23)28-21(24)26-13)15-9-7-14(8-10-15)12-25-22(31)27-17-6-4-5-16(11-17)20(30)29(2)3/h4-11H,12H2,1-3H3,(H2,25,27,31)(H4,23,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.489 g/mol  logS: -5.23362  SlogP: 2.90632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183166  Sterimol/B1: 2.11874  Sterimol/B2: 3.27478  Sterimol/B3: 3.77908
  Sterimol/B4: 7.60681  Sterimol/L: 23.1092 
 
 Surface and Volume Properties
  Accessible surface: 739.096  Positive charged surface: 531.158  Negative charged surface: 206.847  Volume: 402
  Hydrophobic surface: 465.854  Hydrophilic surface: 273.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.