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ACROSORGANICS-ZINC04716365

 MMsINC code: MMs00018529
Type: Neutral
Formula: C9H18N2
SMILES:   N1CCC(N2CCCC2)CC1
InChI:   InChI=1/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.77325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.36013  SlogP: 0.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106115  Sterimol/B1: 2.76419  Sterimol/B2: 2.85299  Sterimol/B3: 2.92435
  Sterimol/B4: 4.39643  Sterimol/L: 10.577 
 
 Surface and Volume Properties
  Accessible surface: 363.452  Positive charged surface: 319.265  Negative charged surface: 44.1875  Volume: 174.125
  Hydrophobic surface: 332.105  Hydrophilic surface: 31.347
 
 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


MMs00018530
ACROSORGANICS-ZINC04716365