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NCID-ZINC01723489

 MMsINC code: MMs02347757
Type: Ionized
Formula: C14H31N3+2
SMILES:   [NH+]1(CCCCC1)CC(N)CC[NH+]1CCCCC1
InChI:   InChI=1/C14H29N3/c15-14(13-17-10-5-2-6-11-17)7-12-16-8-3-1-4-9-16/h14H,1-13,15H2/p+2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.73897  SlogP: -1.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518055  Sterimol/B1: 3.21389  Sterimol/B2: 3.51009  Sterimol/B3: 3.59202
  Sterimol/B4: 4.1633  Sterimol/L: 16.715 
 
 Surface and Volume Properties
  Accessible surface: 524.4  Positive charged surface: 473.873  Negative charged surface: 50.5269  Volume: 279.375
  Hydrophobic surface: 446.736  Hydrophilic surface: 77.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02347755
NCID-ZINC01723489