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NCID-ZINC04901002

 MMsINC code: MMs02415351
Type: Tautomer
Formula: C12H23N
SMILES:   N(CCC)(CCC)C1CCCC=C1
InChI:   InChI=1/C12H23N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h6,8,12H,3-5,7,9-11H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.79996  SlogP: 3.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206962  Sterimol/B1: 2.40016  Sterimol/B2: 3.8368  Sterimol/B3: 3.91981
  Sterimol/B4: 8.48544  Sterimol/L: 11.4193 
 
 Surface and Volume Properties
  Accessible surface: 435.673  Positive charged surface: 333.78  Negative charged surface: 101.893  Volume: 219
  Hydrophobic surface: 367  Hydrophilic surface: 68.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02415350
NCID-ZINC04901002