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IBS-ZINC02310427

 MMsINC code: MMs01829329
Type: Neutral
Formula: C12H29N2O2P
SMILES:   P(O)(=O)(CNCCCCC)CNCCCCC
InChI:   InChI=1/C12H29N2O2P/c1-3-5-7-9-13-11-17(15,16)12-14-10-8-6-4-2/h13-14H,3-12H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.35 g/mol  logS: -1.07536  SlogP: 1.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375556  Sterimol/B1: 2.35195  Sterimol/B2: 2.42138  Sterimol/B3: 4.11012
  Sterimol/B4: 5.39827  Sterimol/L: 20.2479 
 
 Surface and Volume Properties
  Accessible surface: 587.353  Positive charged surface: 463.018  Negative charged surface: 124.335  Volume: 284.875
  Hydrophobic surface: 441.877  Hydrophilic surface: 145.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01829330
IBS-ZINC02310427