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PUBCHEM-ZINC01999157

 MMsINC code: MMs02841636
Type: Neutral
Formula: C12H16N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCC
InChI:   InChI=1/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.80396  SlogP: 2.31987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546768  Sterimol/B1: 2.78234  Sterimol/B2: 3.41275  Sterimol/B3: 4.14438
  Sterimol/B4: 5.10282  Sterimol/L: 13.8691 
 
 Surface and Volume Properties
  Accessible surface: 435.315  Positive charged surface: 299.572  Negative charged surface: 130.899  Volume: 208
  Hydrophobic surface: 347.195  Hydrophilic surface: 88.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02841637
PUBCHEM-ZINC01999157