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IFLAB-ZINC00704054

 MMsINC code: MMs01980152
Type: Neutral
Formula: C26H28N6O4
SMILES:   O1CCN(CC1)CCN1C=2N=C3N(C=CC=C3)C(=O)C=2C=C(C(=O)Nc2ccc(OCC)c
c2)C1=N
InChI:   InChI=1/C26H28N6O4/c1-2-36-19-8-6-18(7-9-19)28-25(33)20-17-21-24(29-22-5-3-4-10-31(22)26(21)34)32(23(20)27)12-11-30-13-15-35-16-14-30/h3-10,17,27H,2,11-16H2,1H3,(H,28,33)/b27-23-

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Potential Energy
Epot(MMFF94)=133.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.548 g/mol  logS: -5.34717  SlogP: 2.11107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032316  Sterimol/B1: 3.1876  Sterimol/B2: 4.09371  Sterimol/B3: 6.66183
  Sterimol/B4: 8.00277  Sterimol/L: 20.9661 
 
 Surface and Volume Properties
  Accessible surface: 785.42  Positive charged surface: 534.585  Negative charged surface: 250.835  Volume: 457.625
  Hydrophobic surface: 616.013  Hydrophilic surface: 169.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01980153
IFLAB-ZINC00704054