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IBS-ZINC02259537

 MMsINC code: MMs01817299
Type: Neutral
Formula: C22H28N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)CC)N1CCN(CC1)C)C
InChI:   InChI=1/C22H28N6O3/c1-5-16(18(29)15-9-7-6-8-10-15)28-17-19(25(3)22(31)26(4)20(17)30)23-21(28)27-13-11-24(2)12-14-27/h6-10,16H,5,11-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.505 g/mol  logS: -3.89244  SlogP: 2.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175386  Sterimol/B1: 2.44001  Sterimol/B2: 5.2356  Sterimol/B3: 6.46321
  Sterimol/B4: 8.9848  Sterimol/L: 15.4589 
 
 Surface and Volume Properties
  Accessible surface: 680.299  Positive charged surface: 535.768  Negative charged surface: 144.531  Volume: 401.25
  Hydrophobic surface: 570.079  Hydrophilic surface: 110.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01817300
IBS-ZINC02259537