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ASINEX-ZINC00285054

 MMsINC code: MMs00108503
Type: Tautomer
Formula: C16H27N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ncccc1)C1CCCCC1
InChI:   InChI=1/C16H25N3/c1-2-7-16(8-3-1)19-12-10-18(11-13-19)14-15-6-4-5-9-17-15/h4-6,9,16H,1-3,7-8,10-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.413 g/mol  logS: -1.6202  SlogP: -0.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805312  Sterimol/B1: 2.90769  Sterimol/B2: 3.71141  Sterimol/B3: 4.12812
  Sterimol/B4: 4.9498  Sterimol/L: 16.3181 
 
 Surface and Volume Properties
  Accessible surface: 531.706  Positive charged surface: 443.869  Negative charged surface: 87.8376  Volume: 290.125
  Hydrophobic surface: 495.285  Hydrophilic surface: 36.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00108502
ASINEX-ZINC00285054