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NCID-ZINC01588435

 MMsINC code: MMs02243963
Type: Neutral
Formula: C24H24N6
SMILES:   n1c(-c2nc(nc(-c3ccccc3)c2CC)N)c(CC)c(nc1N)-c1ccccc1
InChI:   InChI=1/C24H24N6/c1-3-17-19(15-11-7-5-8-12-15)27-23(25)29-21(17)22-18(4-2)20(28-24(26)30-22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,25,27,29)(H2,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.498 g/mol  logS: -8.34156  SlogP: 4.55674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557224  Sterimol/B1: 2.02654  Sterimol/B2: 3.93734  Sterimol/B3: 4.78332
  Sterimol/B4: 7.99365  Sterimol/L: 18.9737 
 
 Surface and Volume Properties
  Accessible surface: 651.007  Positive charged surface: 410.43  Negative charged surface: 236.142  Volume: 388.25
  Hydrophobic surface: 446.612  Hydrophilic surface: 204.395
 
 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.