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PUBCHEM-ZINC06535600

 MMsINC code: MMs03786640
Type: Neutral
Formula: C28H46N4
SMILES:   N1(CCCCC1)C1CCN(CC1)Cc1ccc(cc1)CN1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C28H46N4/c1-3-15-31(16-4-1)27-11-19-29(20-12-27)23-25-7-9-26(10-8-25)24-30-21-13-28(14-22-30)32-17-5-2-6-18-32/h7-10,27-28H,1-6,11-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1324 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: 0.0333275  Sterimol/B1: 3.08359  Sterimol/B2: 3.90399  Sterimol/B3: 4.81566
  Sterimol/B4: 4.83389  Sterimol/L: 24.7061 
 
 Surface and Volume Properties
  Accessible surface: 794.699  Positive charged surface: 675.091  Negative charged surface: 119.607  Volume: 477.625
  Hydrophobic surface: 779.222  Hydrophilic surface: 15.477
 
 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


MMs03786641
PUBCHEM-ZINC06535600