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NCID-ZINC05437355

 MMsINC code: MMs02461950
Type: Neutral
Formula: C22H46N4
SMILES:   N(CCCC(NCC#CCNC(CCCN(CC)CC)C)C)(CC)CC
InChI:   InChI=1/C22H46N4/c1-7-25(8-2)19-13-15-21(5)23-17-11-12-18-24-22(6)16-14-20-26(9-3)10-4/h21-24H,7-10,13-20H2,1-6H3/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=27.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.638 g/mol  logS: -2.61878  SlogP: 3.19001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16508  Sterimol/B1: 3.9114  Sterimol/B2: 4.29031  Sterimol/B3: 6.28961
  Sterimol/B4: 8.887  Sterimol/L: 16.546 
 
 Surface and Volume Properties
  Accessible surface: 832.829  Positive charged surface: 650.974  Negative charged surface: 181.855  Volume: 442.125
  Hydrophobic surface: 628.991  Hydrophilic surface: 203.838
 
 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: 1
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Ions/Tautomers related molecules


MMs02461951
NCID-ZINC05437355