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ACDBLOCKS-ZINC03732238

 MMsINC code: MMs00001432
Type: Tautomer
Formula: C10H13N
SMILES:   N1CCCC1c1ccccc1
InChI:   InChI=1/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.67776  SlogP: 2.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116586  Sterimol/B1: 3.05381  Sterimol/B2: 3.41171  Sterimol/B3: 3.47403
  Sterimol/B4: 4.2245  Sterimol/L: 10.8548 
 
 Surface and Volume Properties
  Accessible surface: 352.594  Positive charged surface: 237.586  Negative charged surface: 115.009  Volume: 164
  Hydrophobic surface: 331.551  Hydrophilic surface: 21.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00001431
ACDBLOCKS-ZINC03732238