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NCID-ZINC01723489

 MMsINC code: MMs02347756
Type: Tautomer
Formula: C14H32N3+3
SMILES:   [NH3+]C(CC[NH+]1CCCCC1)C[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+3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.431 g/mol  logS: -0.71458  SlogP: -1.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621378  Sterimol/B1: 3.1858  Sterimol/B2: 3.52416  Sterimol/B3: 4.14169
  Sterimol/B4: 4.15994  Sterimol/L: 16.9321 
 
 Surface and Volume Properties
  Accessible surface: 532.94  Positive charged surface: 487.041  Negative charged surface: 45.8991  Volume: 283.75
  Hydrophobic surface: 439.207  Hydrophilic surface: 93.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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