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PUBCHEM-ZINC02008003

 MMsINC code: MMs02847388
Type: Neutral
Formula: C12H16N2
SMILES:   n1(cc(c2c1cccc2)CCNC)C
InChI:   InChI=1/C12H16N2/c1-13-8-7-10-9-14(2)12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.37076  SlogP: 2.29937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739059  Sterimol/B1: 2.14267  Sterimol/B2: 4.0604  Sterimol/B3: 4.78234
  Sterimol/B4: 5.28571  Sterimol/L: 12.7855 
 
 Surface and Volume Properties
  Accessible surface: 425.781  Positive charged surface: 328.179  Negative charged surface: 93.3131  Volume: 209.25
  Hydrophobic surface: 386.845  Hydrophilic surface: 38.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02847389
PUBCHEM-ZINC02008003