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NCID-ZINC05049198

 MMsINC code: MMs02433066
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2147 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: 0.146509  Sterimol/B1: 2.8118  Sterimol/B2: 3.3451  Sterimol/B3: 4.29769
  Sterimol/B4: 4.5936  Sterimol/L: 11.4581 
 
 Surface and Volume Properties
  Accessible surface: 394.147  Positive charged surface: 328.623  Negative charged surface: 65.5236  Volume: 209
  Hydrophobic surface: 311.855  Hydrophilic surface: 82.292
 
 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


MMs02433067
NCID-ZINC05049198