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PUBCHEM-ZINC05553412

 MMsINC code: MMs03305305
Type: Neutral
Formula: C15H35N3
SMILES:   N(CCNCCCNC(CCCC)C)(CC)CC
InChI:   InChI=1/C15H35N3/c1-5-8-10-15(4)17-12-9-11-16-13-14-18(6-2)7-3/h15-17H,5-14H2,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.466 g/mol  logS: -1.76513  SlogP: 2.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527714  Sterimol/B1: 1.969  Sterimol/B2: 3.24597  Sterimol/B3: 4.77622
  Sterimol/B4: 7.7061  Sterimol/L: 18.226 
 
 Surface and Volume Properties
  Accessible surface: 633.327  Positive charged surface: 524.223  Negative charged surface: 109.105  Volume: 315.25
  Hydrophobic surface: 514.457  Hydrophilic surface: 118.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03305306
PUBCHEM-ZINC05553412