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PUBCHEM-ZINC01995732

 MMsINC code: MMs02838905
Type: Neutral
Formula: C11H15N
SMILES:   N1(Cc2c(C1)cccc2)C(C)C
InChI:   InChI=1/C11H15N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-6,9H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.03315  SlogP: 2.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203756  Sterimol/B1: 3.61445  Sterimol/B2: 3.68724  Sterimol/B3: 3.93275
  Sterimol/B4: 4.20113  Sterimol/L: 11.0219 
 
 Surface and Volume Properties
  Accessible surface: 360.811  Positive charged surface: 254.632  Negative charged surface: 106.178  Volume: 179.375
  Hydrophobic surface: 303.877  Hydrophilic surface: 56.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02838906
PUBCHEM-ZINC01995732