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NCID-ZINC04743644

 MMsINC code: MMs02399579
Type: Neutral
Formula: C26H56N4O2
SMILES:   OC(CN1CCN(CC1)CC(O)CN(CCCC)CCCC)CN(CCCC)CCCC
InChI:   InChI=1/C26H56N4O2/c1-5-9-13-27(14-10-6-2)21-25(31)23-29-17-19-30(20-18-29)24-26(32)22-28(15-11-7-3)16-12-8-4/h25-26,31-32H,5-24H2,1-4H3/t25-,26+

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Potential Energy
Epot(MMFF94)=112.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.76 g/mol  logS: -3.10266  SlogP: 3.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205547  Sterimol/B1: 2.86928  Sterimol/B2: 2.97303  Sterimol/B3: 3.94308
  Sterimol/B4: 10.9375  Sterimol/L: 23.0626 
 
 Surface and Volume Properties
  Accessible surface: 933.268  Positive charged surface: 776.315  Negative charged surface: 156.954  Volume: 523
  Hydrophobic surface: 769.107  Hydrophilic surface: 164.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02399580
NCID-ZINC04743644