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ASINEX-ZINC04226672

 MMsINC code: MMs00319249
Type: Neutral
Formula: C9H20N2
SMILES:   NCCN1CCCCC1CC
InChI:   InChI=1/C9H20N2/c1-2-9-5-3-4-7-11(9)8-6-10/h9H,2-8,10H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.46292  SlogP: 1.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188533  Sterimol/B1: 2.24741  Sterimol/B2: 2.51896  Sterimol/B3: 4.09112
  Sterimol/B4: 7.00827  Sterimol/L: 10.8951 
 
 Surface and Volume Properties
  Accessible surface: 375.097  Positive charged surface: 311.246  Negative charged surface: 63.8515  Volume: 183.375
  Hydrophobic surface: 287.544  Hydrophilic surface: 87.553
 
 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


MMs00319251
ASINEX-ZINC04226672


MMs00319250
ASINEX-ZINC04226672