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PUBCHEM-ZINC04212949

 MMsINC code: MMs03101642
Type: Neutral
Formula: C32H44N4O2
SMILES:   O=C(N(CC(C)C)CC(=O)N(Cc1ccc(N(C)C)cc1)CCc1c2c([nH]c1)cccc2)C
1CCCCC1
InChI:   InChI=1/C32H44N4O2/c1-24(2)21-36(32(38)26-10-6-5-7-11-26)23-31(37)35(22-25-14-16-28(17-15-25)34(3)4)19-18-27-20-33-30-13-9-8-12-29(27)30/h8-9,12-17,20,24,26,33H,5-7,10-11,18-19,21-23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.73 g/mol  logS: -6.12355  SlogP: 6.13647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212508  Sterimol/B1: 2.44624  Sterimol/B2: 4.84135  Sterimol/B3: 5.4817
  Sterimol/B4: 11.4412  Sterimol/L: 16.9264 
 
 Surface and Volume Properties
  Accessible surface: 825.76  Positive charged surface: 589.944  Negative charged surface: 230.686  Volume: 542.75
  Hydrophobic surface: 706.269  Hydrophilic surface: 119.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.