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IBS-ZINC02271581

 MMsINC code: MMs01820322
Type: Neutral
Formula: C16H30N+
SMILES:   [NH2+](C/1CCCC\C\1=C\C(C)C)C1CCCCC1
InChI:   InChI=1/C16H29N/c1-13(2)12-14-8-6-7-11-16(14)17-15-9-4-3-5-10-15/h12-13,15-17H,3-11H2,1-2H3/p+1/b14-12-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.423 g/mol  logS: -3.62041  SlogP: 3.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164214  Sterimol/B1: 2.60863  Sterimol/B2: 2.69727  Sterimol/B3: 4.61968
  Sterimol/B4: 8.14612  Sterimol/L: 12.5759 
 
 Surface and Volume Properties
  Accessible surface: 511.211  Positive charged surface: 414.542  Negative charged surface: 96.6684  Volume: 280
  Hydrophobic surface: 467.249  Hydrophilic surface: 43.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01820323
IBS-ZINC02271581