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NCID-ZINC01848326

 MMsINC code: MMs02371318
Type: Neutral
Formula: C25H26N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)CCCC(=O)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C25H26N6O2/c1-14-10-20(26)18-12-16(6-8-22(18)28-14)30-24(32)4-3-5-25(33)31-17-7-9-23-19(13-17)21(27)11-15(2)29-23/h6-13H,3-5H2,1-2H3,(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)=134.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.523 g/mol  logS: -4.79463  SlogP: 4.31174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170501  Sterimol/B1: 2.34361  Sterimol/B2: 2.49248  Sterimol/B3: 4.27467
  Sterimol/B4: 6.37545  Sterimol/L: 25.4733 
 
 Surface and Volume Properties
  Accessible surface: 774.164  Positive charged surface: 515.331  Negative charged surface: 248.244  Volume: 424.75
  Hydrophobic surface: 549.601  Hydrophilic surface: 224.563
 
 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.