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SIAL-ZINC00622006

 MMsINC code: MMs03913119
Type: Neutral
Formula: C26H30N6O4
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(c1)C1CCN(CC1)c1nc(N)c2cc(OC)c(OC)c
c2n1
InChI:   InChI=1/C26H30N6O4/c1-33-21-6-5-16(11-22(21)34-2)19-13-18(30-31-19)15-7-9-32(10-8-15)26-28-20-14-24(36-4)23(35-3)12-17(20)25(27)29-26/h5-6,11-15H,7-10H2,1-4H3,(H,30,31)(H2,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.564 g/mol  logS: -6.13768  SlogP: 4.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228711  Sterimol/B1: 2.39563  Sterimol/B2: 2.84627  Sterimol/B3: 4.93887
  Sterimol/B4: 8.56493  Sterimol/L: 24.3088 
 
 Surface and Volume Properties
  Accessible surface: 822.242  Positive charged surface: 647.792  Negative charged surface: 169.299  Volume: 462.625
  Hydrophobic surface: 623.074  Hydrophilic surface: 199.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.