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NANOSIN-ZINC02010759

 MMsINC code: MMs02201210
Type: Tautomer
Formula: C13H23N
SMILES:   NCCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H23N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9,14H2/t10-,11+,12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -4.65696  SlogP: 2.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203411  Sterimol/B1: 2.4604  Sterimol/B2: 3.80676  Sterimol/B3: 4.10289
  Sterimol/B4: 5.13736  Sterimol/L: 12.22 
 
 Surface and Volume Properties
  Accessible surface: 408.023  Positive charged surface: 346.763  Negative charged surface: 61.2609  Volume: 214.25
  Hydrophobic surface: 340.38  Hydrophilic surface: 67.643
 
 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:


MMs02201209
NANOSIN-ZINC02010759