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NCID-ZINC01562268

MMsINC code: MMs02224257

Type: Neutral
Formula: C13H21N2+
SMILES:   [NH+]1(CCCCCC1)CCc1ncccc1
InChI:   InChI=1/C13H20N2/c1-2-6-11-15(10-5-1)12-8-13-7-3-4-9-14-13/h3-4,7,9H,1-2,5-6,8,10-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.14411  SlogP: 1.08297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683335  Sterimol/B1: 3.32971  Sterimol/B2: 3.34083  Sterimol/B3: 3.48049
  Sterimol/B4: 4.7053  Sterimol/L: 14.2029 
 
 Surface and Volume Properties
  Accessible surface: 452.754  Positive charged surface: 365.501  Negative charged surface: 87.2526  Volume: 232.75
  Hydrophobic surface: 423.257  Hydrophilic surface: 29.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02224258
NCID-ZINC01562268