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OAKWOOD-ZINC00279379

 MMsINC code: MMs02542798
Type: Neutral
Formula: C9H20N2
SMILES:   NCCN1C(CCCC1C)C
InChI:   InChI=1/C9H20N2/c1-8-4-3-5-9(2)11(8)7-6-10/h8-9H,3-7,10H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.58836  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214901  Sterimol/B1: 2.12584  Sterimol/B2: 3.1003  Sterimol/B3: 3.58994
  Sterimol/B4: 6.6303  Sterimol/L: 10.9428 
 
 Surface and Volume Properties
  Accessible surface: 369.635  Positive charged surface: 297.458  Negative charged surface: 72.1766  Volume: 181
  Hydrophobic surface: 267.202  Hydrophilic surface: 102.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02542800
OAKWOOD-ZINC00279379


MMs02542799
OAKWOOD-ZINC00279379