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PUBCHEM-ZINC05837578

 MMsINC code: MMs03408851
Type: Neutral
Formula: C24H29N7
SMILES:   n1c(N)c2nc(cnc2nc1N)CN(C)c1cc2c(cc1CCCCCC)cccc2
InChI:   InChI=1/C24H29N7/c1-3-4-5-6-11-18-12-16-9-7-8-10-17(16)13-20(18)31(2)15-19-14-27-23-21(28-19)22(25)29-24(26)30-23/h7-10,12-14H,3-6,11,15H2,1-2H3,(H4,25,26,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.545 g/mol  logS: -7.64144  SlogP: 4.76297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10301  Sterimol/B1: 2.37513  Sterimol/B2: 2.87494  Sterimol/B3: 5.58005
  Sterimol/B4: 12.4941  Sterimol/L: 18.8964 
 
 Surface and Volume Properties
  Accessible surface: 738.706  Positive charged surface: 523.606  Negative charged surface: 202.113  Volume: 417.375
  Hydrophobic surface: 493.293  Hydrophilic surface: 245.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.