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ASINEX-ZINC04298624

 MMsINC code: MMs00323359
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C1N(CCC1)CCC1NCCCC1
InChI:   InChI=1/C11H20N2O/c14-11-5-3-8-13(11)9-6-10-4-1-2-7-12-10/h10,12H,1-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.04481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -0.61251  SlogP: 1.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870558  Sterimol/B1: 2.66791  Sterimol/B2: 3.0489  Sterimol/B3: 3.61457
  Sterimol/B4: 4.79166  Sterimol/L: 13.3675 
 
 Surface and Volume Properties
  Accessible surface: 429.268  Positive charged surface: 349.255  Negative charged surface: 80.0135  Volume: 209.625
  Hydrophobic surface: 373.393  Hydrophilic surface: 55.875
 
 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


MMs00323360
ASINEX-ZINC04298624