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IBS-ZINC01299915

 MMsINC code: MMs01766493
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7609 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: 0.292661  Sterimol/B1: 2.12132  Sterimol/B2: 2.64863  Sterimol/B3: 4.72616
  Sterimol/B4: 6.15339  Sterimol/L: 10.6987 
 
 Surface and Volume Properties
  Accessible surface: 368.567  Positive charged surface: 253.897  Negative charged surface: 114.671  Volume: 185.875
  Hydrophobic surface: 314.2  Hydrophilic surface: 54.367
 
 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


MMs01766494
IBS-ZINC01299915