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PUBCHEM-ZINC00280575

 MMsINC code: MMs02650025
Type: Neutral
Formula: C17H33N3O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)C1CCN(CC1)CC
InChI:   InChI=1/C17H33N3O/c1-4-18-12-9-16(10-13-18)20-11-7-8-15(14-20)17(21)19(5-2)6-3/h15-16H,4-14H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.471 g/mol  logS: -1.29577  SlogP: 2.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685133  Sterimol/B1: 2.15641  Sterimol/B2: 4.34358  Sterimol/B3: 5.12186
  Sterimol/B4: 5.39175  Sterimol/L: 16.768 
 
 Surface and Volume Properties
  Accessible surface: 569.416  Positive charged surface: 462.278  Negative charged surface: 107.138  Volume: 324.625
  Hydrophobic surface: 483.28  Hydrophilic surface: 86.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02650026
PUBCHEM-ZINC00280575