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NCID-ZINC04824472

 MMsINC code: MMs02410272
Type: Tautomer
Formula: C25H27N5
SMILES:   n1cc(N=Nc2c3c(cccc3)c(NCCN(CC)CC)cc2)cc2c1cccc2
InChI:   InChI=1/C25H27N5/c1-3-30(4-2)16-15-26-24-13-14-25(22-11-7-6-10-21(22)24)29-28-20-17-19-9-5-8-12-23(19)27-18-20/h5-14,17-18,26H,3-4,15-16H2,1-2H3/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.526 g/mol  logS: -6.09287  SlogP: 6.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187675  Sterimol/B1: 2.17451  Sterimol/B2: 5.15778  Sterimol/B3: 5.26218
  Sterimol/B4: 7.42181  Sterimol/L: 21.9169 
 
 Surface and Volume Properties
  Accessible surface: 736.854  Positive charged surface: 460.973  Negative charged surface: 259.417  Volume: 410.625
  Hydrophobic surface: 660.364  Hydrophilic surface: 76.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02410271
NCID-ZINC04824472