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NCID-ZINC05049194

 MMsINC code: MMs02433062
Type: Neutral
Formula: C12H20N+
SMILES:   [NH2+]1C2C1C\C=C\CCC\C=C\CC2
InChI:   InChI=1/C12H19N/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3,5-6,8,11-13H,1-2,4,7,9-10H2/p+1/b5-3+,8-6+/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -1.51398  SlogP: 1.7672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177541  Sterimol/B1: 2.60767  Sterimol/B2: 3.8537  Sterimol/B3: 4.2474
  Sterimol/B4: 4.77515  Sterimol/L: 10.9552 
 
 Surface and Volume Properties
  Accessible surface: 393.944  Positive charged surface: 329.057  Negative charged surface: 64.8866  Volume: 210.5
  Hydrophobic surface: 310.499  Hydrophilic surface: 83.445
 
 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


MMs02433063
NCID-ZINC05049194