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PUBCHEM-ZINC05883528

 MMsINC code: MMs03427462
Type: Neutral
Formula: C24H29N7
SMILES:   [nH]1c2cc(ccc2nc1Nc1nc(cc(n1)NCCN(CC)CC)C)-c1ccccc1
InChI:   InChI=1/C24H29N7/c1-4-31(5-2)14-13-25-22-15-17(3)26-23(29-22)30-24-27-20-12-11-19(16-21(20)28-24)18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H3,25,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.545 g/mol  logS: -6.93104  SlogP: 4.82562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153502  Sterimol/B1: 2.61245  Sterimol/B2: 2.90036  Sterimol/B3: 4.8255
  Sterimol/B4: 7.65725  Sterimol/L: 23.1909 
 
 Surface and Volume Properties
  Accessible surface: 769.533  Positive charged surface: 498.702  Negative charged surface: 260.768  Volume: 422.75
  Hydrophobic surface: 590.956  Hydrophilic surface: 178.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03427463
PUBCHEM-ZINC05883528