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CHEMBRIDGE-ZINC04023552

 MMsINC code: MMs00759867
Type: Neutral
Formula: C19H38N2+2
SMILES:   [NH+](CCC[NH2+]CC1CC=C(CC1C)CCC=C(C)C)(C)C
InChI:   InChI=1/C19H36N2/c1-16(2)8-6-9-18-10-11-19(17(3)14-18)15-20-12-7-13-21(4)5/h8,10,17,19-20H,6-7,9,11-15H2,1-5H3/p+2/t17-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.527 g/mol  logS: -3.11789  SlogP: 1.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314293  Sterimol/B1: 2.15051  Sterimol/B2: 2.28496  Sterimol/B3: 4.85164
  Sterimol/B4: 6.89877  Sterimol/L: 21.8102 
 
 Surface and Volume Properties
  Accessible surface: 665.146  Positive charged surface: 563.063  Negative charged surface: 102.084  Volume: 361.625
  Hydrophobic surface: 539.646  Hydrophilic surface: 125.5
 
 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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Ions/Tautomers related molecules


MMs00759868
CHEMBRIDGE-ZINC04023552