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ACDBLOCKS-ZINC00031164

 MMsINC code: MMs00000006
Type: Tautomer
Formula: C10H14N2
SMILES:   n1cc(ccc1)C1NCCCC1
InChI:   InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.62139  SlogP: 1.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127957  Sterimol/B1: 2.67066  Sterimol/B2: 2.98916  Sterimol/B3: 3.52685
  Sterimol/B4: 3.97363  Sterimol/L: 11.9388 
 
 Surface and Volume Properties
  Accessible surface: 364.813  Positive charged surface: 282.923  Negative charged surface: 81.8902  Volume: 174.875
  Hydrophobic surface: 332.274  Hydrophilic surface: 32.539
 
 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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Parent related molecule:


MMs00000005
ACDBLOCKS-ZINC00031164