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MAYBRIDGE-ZINC02513532

 MMsINC code: MMs02159552
Type: Neutral
Formula: C12H18N2O
SMILES:   OCc1ccccc1N1CCN(CC1)C
InChI:   InChI=1/C12H18N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,15H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.13004  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127566  Sterimol/B1: 3.58229  Sterimol/B2: 3.58911  Sterimol/B3: 4.74989
  Sterimol/B4: 4.98331  Sterimol/L: 12.7167 
 
 Surface and Volume Properties
  Accessible surface: 429.408  Positive charged surface: 346.728  Negative charged surface: 82.6799  Volume: 215.75
  Hydrophobic surface: 361.669  Hydrophilic surface: 67.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02159553
MAYBRIDGE-ZINC02513532