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PUBCHEM-ZINC03733551

 MMsINC code: MMs03062355
Type: Neutral
Formula: C11H15N
SMILES:   N1CCC(C)C1c1ccccc1
InChI:   InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.87953  SlogP: 2.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151104  Sterimol/B1: 2.29219  Sterimol/B2: 2.47492  Sterimol/B3: 4.00411
  Sterimol/B4: 5.56636  Sterimol/L: 10.9448 
 
 Surface and Volume Properties
  Accessible surface: 376.477  Positive charged surface: 260.06  Negative charged surface: 116.417  Volume: 181
  Hydrophobic surface: 330.167  Hydrophilic surface: 46.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062356
PUBCHEM-ZINC03733551