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CHEMDIV-ZINC06867924

 MMsINC code: MMs01049251
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)CCc1n2N=C(N3CCCC3)C=Cc2nn1
InChI:   InChI=1/C24H30N6O/c31-24(29-16-12-20(13-17-29)18-19-6-2-1-3-7-19)11-10-22-26-25-21-8-9-23(27-30(21)22)28-14-4-5-15-28/h1-3,6-9,20H,4-5,10-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -3.74996  SlogP: 2.97614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125415  Sterimol/B1: 2.61579  Sterimol/B2: 2.92192  Sterimol/B3: 6.69074
  Sterimol/B4: 8.30453  Sterimol/L: 18.0867 
 
 Surface and Volume Properties
  Accessible surface: 742.869  Positive charged surface: 516.043  Negative charged surface: 226.826  Volume: 418.875
  Hydrophobic surface: 637.193  Hydrophilic surface: 105.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.