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NCID-ZINC04758930

 MMsINC code: MMs02401051
Type: Neutral
Formula: C19H22N6O
SMILES:   O=C(Nc1ccc(cc1)C1NC(NC(=N)N1CCc1ccccc1)=N)C
InChI:   InChI=1/C19H22N6O/c1-13(26)22-16-9-7-15(8-10-16)17-23-18(20)24-19(21)25(17)12-11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,22,26)(H4,20,21,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.426 g/mol  logS: -3.96468  SlogP: 2.34611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769487  Sterimol/B1: 2.77418  Sterimol/B2: 3.75932  Sterimol/B3: 4.43521
  Sterimol/B4: 7.30905  Sterimol/L: 18.561 
 
 Surface and Volume Properties
  Accessible surface: 629.601  Positive charged surface: 379.953  Negative charged surface: 249.648  Volume: 342.5
  Hydrophobic surface: 423.842  Hydrophilic surface: 205.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.