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IBS-ZINC01299913

 MMsINC code: MMs01766489
Type: Neutral
Formula: C10H18N+
SMILES:   [NH+]1(CC#C)C(CCCC1C)C
InChI:   InChI=1/C10H17N/c1-4-8-11-9(2)6-5-7-10(11)3/h1,9-10H,5-8H2,2-3H3/p+1/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -1.79126  SlogP: 0.465408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3571  Sterimol/B1: 2.37183  Sterimol/B2: 2.56261  Sterimol/B3: 4.60896
  Sterimol/B4: 7.43757  Sterimol/L: 10.0792 
 
 Surface and Volume Properties
  Accessible surface: 373.725  Positive charged surface: 263.009  Negative charged surface: 110.716  Volume: 188.625
  Hydrophobic surface: 313.88  Hydrophilic surface: 59.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01766490
IBS-ZINC01299913