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PEAKDALE-ZINC00757816

 MMsINC code: MMs02609063
Type: Neutral
Formula: C14H29N3O
SMILES:   O1CCN(CC1)CCNC1CCN(CC1)CCC
InChI:   InChI=1/C14H29N3O/c1-2-6-16-7-3-14(4-8-16)15-5-9-17-10-12-18-13-11-17/h14-15H,2-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -0.5261  SlogP: 0.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03688  Sterimol/B1: 2.98295  Sterimol/B2: 3.23324  Sterimol/B3: 3.26136
  Sterimol/B4: 5.7321  Sterimol/L: 17.9945 
 
 Surface and Volume Properties
  Accessible surface: 544.574  Positive charged surface: 483.673  Negative charged surface: 60.901  Volume: 282.25
  Hydrophobic surface: 490.108  Hydrophilic surface: 54.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02609064
PEAKDALE-ZINC00757816