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PUBCHEM-ZINC06481875

 MMsINC code: MMs03758236
Type: Neutral
Formula: C9H20N2
SMILES:   NCC1CCN(CC1)CCC
InChI:   InChI=1/C9H20N2/c1-2-5-11-6-3-9(8-10)4-7-11/h9H,2-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.28836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.33748  SlogP: 1.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702166  Sterimol/B1: 2.93228  Sterimol/B2: 2.94518  Sterimol/B3: 3.05764
  Sterimol/B4: 4.4153  Sterimol/L: 12.9193 
 
 Surface and Volume Properties
  Accessible surface: 389.264  Positive charged surface: 333.977  Negative charged surface: 55.2866  Volume: 183.625
  Hydrophobic surface: 304.455  Hydrophilic surface: 84.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03758237
PUBCHEM-ZINC06481875