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CHEMBLOCK-ZINC03866443

 MMsINC code: MMs00540537
Type: Tautomer
Formula: C12H21N
SMILES:   NCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8,13H2/t9-,10+,11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -4.14174  SlogP: 2.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293328  Sterimol/B1: 2.57911  Sterimol/B2: 3.28109  Sterimol/B3: 4.58248
  Sterimol/B4: 4.92584  Sterimol/L: 11.0021 
 
 Surface and Volume Properties
  Accessible surface: 377.619  Positive charged surface: 317.982  Negative charged surface: 59.6372  Volume: 197.375
  Hydrophobic surface: 309.399  Hydrophilic surface: 68.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00540536
CHEMBLOCK-ZINC03866443