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PUBCHEM-ZINC06792930

 MMsINC code: MMs03861243
Type: Neutral
Formula: C11H16N2
SMILES:   n1cc(cc(c1)C)C1N(CCC1)C
InChI:   InChI=1/C11H16N2/c1-9-6-10(8-12-7-9)11-4-3-5-13(11)2/h6-8,11H,3-5H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.71104  SlogP: 2.25222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169079  Sterimol/B1: 3.28996  Sterimol/B2: 3.39534  Sterimol/B3: 3.84721
  Sterimol/B4: 3.9712  Sterimol/L: 11.7556 
 
 Surface and Volume Properties
  Accessible surface: 397.365  Positive charged surface: 322.705  Negative charged surface: 74.66  Volume: 196
  Hydrophobic surface: 381.531  Hydrophilic surface: 15.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03861244
PUBCHEM-ZINC06792930