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NIH-ZINC04039903

 MMsINC code: MMs02528534
Type: Tautomer
Formula: C26H32N4O6
SMILES:   O1CCN(CC1)CCCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OCC)=O)=C(O)C1=O)c
1cccnc1
InChI:   InChI=1/C26H32N4O6/c1-4-36-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-7-5-8-27-15-18)30(25(33)24(20)32)10-6-9-29-11-13-35-14-12-29/h5,7-8,15,22,28,32H,4,6,9-14H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.564 g/mol  logS: -2.77454  SlogP: 2.59934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051117  Sterimol/B1: 2.80957  Sterimol/B2: 3.2892  Sterimol/B3: 5.58761
  Sterimol/B4: 7.1814  Sterimol/L: 23.2604 
 
 Surface and Volume Properties
  Accessible surface: 798.097  Positive charged surface: 587.472  Negative charged surface: 210.626  Volume: 470.375
  Hydrophobic surface: 594.445  Hydrophilic surface: 203.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02528532
NIH-ZINC04039903