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PUBCHEM-ZINC03668445

 MMsINC code: MMs03037373
Type: Neutral
Formula: C10H20N2
SMILES:   NC1CCN(C1)C1CCCCC1
InChI:   InChI=1/C10H20N2/c11-9-6-7-12(8-9)10-4-2-1-3-5-10/h9-10H,1-8,11H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.00154  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975128  Sterimol/B1: 2.90244  Sterimol/B2: 3.11231  Sterimol/B3: 3.61519
  Sterimol/B4: 3.78992  Sterimol/L: 12.1684 
 
 Surface and Volume Properties
  Accessible surface: 384.33  Positive charged surface: 322.246  Negative charged surface: 62.0839  Volume: 189.25
  Hydrophobic surface: 322.043  Hydrophilic surface: 62.287
 
 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


MMs03037374
PUBCHEM-ZINC03668445