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NCID-ZINC01871251

 MMsINC code: MMs02376330
Type: Neutral
Formula: C25H26N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(C(=O)Nc1cc2c(nc(cc2N)C)cc1)(C)C
InChI:   InChI=1/C25H26N6O2/c1-13-9-19(26)17-11-15(5-7-21(17)28-13)30-23(32)25(3,4)24(33)31-16-6-8-22-18(12-16)20(27)10-14(2)29-22/h5-12H,1-4H3,(H2,26,28)(H2,27,29)(H,30,32)(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.523 g/mol  logS: -5.11448  SlogP: 4.16764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318371  Sterimol/B1: 2.50398  Sterimol/B2: 2.64976  Sterimol/B3: 5.08444
  Sterimol/B4: 7.1375  Sterimol/L: 22.9699 
 
 Surface and Volume Properties
  Accessible surface: 748.953  Positive charged surface: 472.226  Negative charged surface: 266.138  Volume: 423.75
  Hydrophobic surface: 529.195  Hydrophilic surface: 219.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.