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AURORAFEINCHEMIE-ZINC03734848

 MMsINC code: MMs00456562
Type: Tautomer
Formula: C11H16N2
SMILES:   n1cc(ccc1)C1NCCCCC1
InChI:   InChI=1/C11H16N2/c1-2-6-11(13-8-3-1)10-5-4-7-12-9-10/h4-5,7,9,11,13H,1-3,6,8H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.82316  SlogP: 2.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152686  Sterimol/B1: 2.84107  Sterimol/B2: 3.45207  Sterimol/B3: 3.65263
  Sterimol/B4: 3.8686  Sterimol/L: 12.0299 
 
 Surface and Volume Properties
  Accessible surface: 384.677  Positive charged surface: 295.724  Negative charged surface: 88.9528  Volume: 191.25
  Hydrophobic surface: 357.044  Hydrophilic surface: 27.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00456561
AURORAFEINCHEMIE-ZINC03734848