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OAKWOOD-ZINC04299188

MMsINC code: MMs02552781

Type: Neutral
Formula: C10H20N2
SMILES:   N1CC(N2CCC(CC2)C)CC1
InChI:   InChI=1/C10H20N2/c1-9-3-6-12(7-4-9)10-2-5-11-8-10/h9-11H,2-8H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.87535  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103252  Sterimol/B1: 2.88654  Sterimol/B2: 3.515  Sterimol/B3: 3.55749
  Sterimol/B4: 3.7988  Sterimol/L: 12.0259 
 
 Surface and Volume Properties
  Accessible surface: 387.264  Positive charged surface: 336.38  Negative charged surface: 50.8844  Volume: 191.75
  Hydrophobic surface: 331.031  Hydrophilic surface: 56.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02552783
OAKWOOD-ZINC04299188


MMs02552782
OAKWOOD-ZINC04299188