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ASINEX-ZINC04969367

 MMsINC code: MMs00418383
Type: Ionized
Formula: C16H34N3O+
SMILES:   O=C(N1C(CCCC1C)C)C(NCC[NH+](CC)CC)C
InChI:   InChI=1/C16H33N3O/c1-6-18(7-2)12-11-17-15(5)16(20)19-13(3)9-8-10-14(19)4/h13-15,17H,6-12H2,1-5H3/p+1/t13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.468 g/mol  logS: -1.68776  SlogP: 0.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713421  Sterimol/B1: 2.57153  Sterimol/B2: 3.34429  Sterimol/B3: 4.09644
  Sterimol/B4: 6.628  Sterimol/L: 16.1124 
 
 Surface and Volume Properties
  Accessible surface: 594.781  Positive charged surface: 466.862  Negative charged surface: 127.919  Volume: 324.875
  Hydrophobic surface: 455.064  Hydrophilic surface: 139.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00418382
ASINEX-ZINC04969367