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CHEMDIV-ZINC06794987

 MMsINC code: MMs01024971
Type: Neutral
Formula: C25H28N6
SMILES:   n12nc(nc1N=C(C=C2N1CC(N(CC1)c1cc(ccc1)C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H28N6/c1-17-8-10-21(11-9-17)24-27-25-26-19(3)15-23(31(25)28-24)29-12-13-30(20(4)16-29)22-7-5-6-18(2)14-22/h5-11,14-15,20H,12-13,16H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -7.44749  SlogP: 4.67704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494393  Sterimol/B1: 2.24315  Sterimol/B2: 3.59695  Sterimol/B3: 4.68443
  Sterimol/B4: 11.5671  Sterimol/L: 18.7366 
 
 Surface and Volume Properties
  Accessible surface: 728.308  Positive charged surface: 478.463  Negative charged surface: 249.845  Volume: 414.875
  Hydrophobic surface: 629.666  Hydrophilic surface: 98.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.