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PUBCHEM-ZINC00204378

 MMsINC code: MMs02639124
Type: Neutral
Formula: C12H16N2
SMILES:   n1(cc(c2c1cccc2)CC(N)C)C
InChI:   InChI=1/C12H16N2/c1-9(13)7-10-8-14(2)12-6-4-3-5-11(10)12/h3-6,8-9H,7,13H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.62239  SlogP: 2.42717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835128  Sterimol/B1: 3.05244  Sterimol/B2: 3.12049  Sterimol/B3: 4.64273
  Sterimol/B4: 5.4488  Sterimol/L: 11.5582 
 
 Surface and Volume Properties
  Accessible surface: 410.646  Positive charged surface: 294.707  Negative charged surface: 113.149  Volume: 205.875
  Hydrophobic surface: 336.31  Hydrophilic surface: 74.336
 
 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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Ions/Tautomers related molecules


MMs02639125
PUBCHEM-ZINC00204378