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OAKWOOD-ZINC04290690

 MMsINC code: MMs02551299
Type: Neutral
Formula: C9H20N2
SMILES:   N(CCNC(CC)C)C1CC1
InChI:   InChI=1/C9H20N2/c1-3-8(2)10-6-7-11-9-4-5-9/h8-11H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.53299  SlogP: 1.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557641  Sterimol/B1: 2.0576  Sterimol/B2: 2.9657  Sterimol/B3: 3.00875
  Sterimol/B4: 5.81076  Sterimol/L: 12.9971 
 
 Surface and Volume Properties
  Accessible surface: 423.727  Positive charged surface: 324.279  Negative charged surface: 99.4475  Volume: 190.875
  Hydrophobic surface: 313.044  Hydrophilic surface: 110.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02551300
OAKWOOD-ZINC04290690