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NCID-ZINC01727077

 MMsINC code: MMs02350707
Type: Neutral
Formula: C18H26N6O2
SMILES:   O(CC(=O)N1CCCCC1)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C18H26N6O2/c1-18(2)22-16(19)21-17(20)24(18)13-6-8-14(9-7-13)26-12-15(25)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H4,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -3.68258  SlogP: 1.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662062  Sterimol/B1: 2.38028  Sterimol/B2: 4.17951  Sterimol/B3: 5.15231
  Sterimol/B4: 6.77958  Sterimol/L: 18.274 
 
 Surface and Volume Properties
  Accessible surface: 630.916  Positive charged surface: 461.541  Negative charged surface: 169.375  Volume: 350
  Hydrophobic surface: 400.036  Hydrophilic surface: 230.88
 
 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.