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CHEMBRIDGE-ZINC04156273

 MMsINC code: MMs00763835
Type: Ionized
Formula: C16H33N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH2+]CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3/p+2/t14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=75.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.461 g/mol  logS: -1.49326  SlogP: -0.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583582  Sterimol/B1: 2.24689  Sterimol/B2: 3.61455  Sterimol/B3: 4.81923
  Sterimol/B4: 5.40327  Sterimol/L: 17.7944 
 
 Surface and Volume Properties
  Accessible surface: 574.701  Positive charged surface: 501.038  Negative charged surface: 73.6626  Volume: 311.5
  Hydrophobic surface: 448.449  Hydrophilic surface: 126.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00763833
CHEMBRIDGE-ZINC04156273