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IBS-ZINC02108431

 MMsINC code: MMs01786992
Type: Neutral
Formula: C26H26N4O4
SMILES:   O1CCCC1CNC(=O)c1ccccc1N1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C
InChI:   InChI=1/C26H26N4O4/c1-26-22-18(17-8-2-4-10-20(17)28-22)12-13-29(26)25(33)30(24(26)32)21-11-5-3-9-19(21)23(31)27-15-16-7-6-14-34-16/h2-5,8-11,16,28H,6-7,12-15H2,1H3,(H,27,31)/t16-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.518 g/mol  logS: -5.31531  SlogP: 3.62827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824638  Sterimol/B1: 2.40605  Sterimol/B2: 4.27261  Sterimol/B3: 5.3761
  Sterimol/B4: 9.09485  Sterimol/L: 20.1605 
 
 Surface and Volume Properties
  Accessible surface: 723.512  Positive charged surface: 471.776  Negative charged surface: 246.322  Volume: 427.625
  Hydrophobic surface: 612.328  Hydrophilic surface: 111.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.