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PUBCHEM-ZINC06525391

 MMsINC code: MMs03783347
Type: Neutral
Formula: C28H46N4
SMILES:   N1(CCCCC1)C1CCN(CC1)Cc1cc(ccc1)CN1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C28H46N4/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32/h7-9,22,27-28H,1-6,10-21,23-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.704 g/mol  logS: -3.53662  SlogP: 5.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111699  Sterimol/B1: 2.097  Sterimol/B2: 2.5153  Sterimol/B3: 6.44164
  Sterimol/B4: 11.2732  Sterimol/L: 15.4905 
 
 Surface and Volume Properties
  Accessible surface: 780.973  Positive charged surface: 653.81  Negative charged surface: 127.163  Volume: 479.125
  Hydrophobic surface: 765.541  Hydrophilic surface: 15.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03783348
PUBCHEM-ZINC06525391