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NIH-ZINC06558789

 MMsINC code: MMs02540721
Type: Neutral
Formula: C26H52N4O2
SMILES:   O=C(NCCCN1CCN(CC1)CCCNC(=O)C(CCCC)CC)C(CCCC)CC
InChI:   InChI=1/C26H52N4O2/c1-5-9-13-23(7-3)25(31)27-15-11-17-29-19-21-30(22-20-29)18-12-16-28-26(32)24(8-4)14-10-6-2/h23-24H,5-22H2,1-4H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=59.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.728 g/mol  logS: -5.2274  SlogP: 4.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058713  Sterimol/B1: 2.6094  Sterimol/B2: 2.82943  Sterimol/B3: 8.10489
  Sterimol/B4: 8.65714  Sterimol/L: 26.6574 
 
 Surface and Volume Properties
  Accessible surface: 930.257  Positive charged surface: 764.605  Negative charged surface: 165.652  Volume: 505.75
  Hydrophobic surface: 777.839  Hydrophilic surface: 152.418
 
 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


MMs02540722
NIH-ZINC06558789