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NCID-ZINC01682878

 MMsINC code: MMs02316510
Type: Tautomer
Formula: C12H21N
SMILES:   N1(CC2C(CC=CC2)C1)CCCC
InChI:   InChI=1/C12H21N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h4-5,11-12H,2-3,6-10H2,1H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -1.25263  SlogP: 2.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583642  Sterimol/B1: 2.98071  Sterimol/B2: 3.09377  Sterimol/B3: 3.44866
  Sterimol/B4: 4.33741  Sterimol/L: 14.2381 
 
 Surface and Volume Properties
  Accessible surface: 421.173  Positive charged surface: 340.104  Negative charged surface: 81.0688  Volume: 212
  Hydrophobic surface: 363.95  Hydrophilic surface: 57.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02316509
NCID-ZINC01682878