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PEAKDALE-ZINC01497323

 MMsINC code: MMs02610317
Type: Neutral
Formula: C26H23N5
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C
InChI:   InChI=1/C26H23N5/c1-18-30-25(22-13-21(15-27-16-22)19-7-3-2-4-8-19)14-26(31-18)28-12-11-20-17-29-24-10-6-5-9-23(20)24/h2-10,13-17,29H,11-12H2,1H3,(H,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.505 g/mol  logS: -6.07044  SlogP: 5.64989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465537  Sterimol/B1: 2.17156  Sterimol/B2: 4.2905  Sterimol/B3: 4.95117
  Sterimol/B4: 9.82799  Sterimol/L: 19.9223 
 
 Surface and Volume Properties
  Accessible surface: 727.107  Positive charged surface: 439.788  Negative charged surface: 266.558  Volume: 407.625
  Hydrophobic surface: 597.868  Hydrophilic surface: 129.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.