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NCID-ZINC01682902

 MMsINC code: MMs02316541
Type: Tautomer
Formula: C15H30N2+2
SMILES:   [NH+](CCC[NH+]1CC2C(CC=CC2)C1)(CC)CC
InChI:   InChI=1/C15H28N2/c1-3-16(4-2)10-7-11-17-12-14-8-5-6-9-15(14)13-17/h5-6,14-15H,3-4,7-13H2,1-2H3/p+2/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -0.91373  SlogP: -0.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638503  Sterimol/B1: 2.24763  Sterimol/B2: 2.44441  Sterimol/B3: 4.4157
  Sterimol/B4: 5.86872  Sterimol/L: 16.5712 
 
 Surface and Volume Properties
  Accessible surface: 534.91  Positive charged surface: 446.513  Negative charged surface: 88.3977  Volume: 283.75
  Hydrophobic surface: 414.672  Hydrophilic surface: 120.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02316540
NCID-ZINC01682902