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ACROSORGANICS-ZINC00077360

 MMsINC code: MMs00003767
Type: Neutral
Formula: C11H14N2O
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CCN
InChI:   InChI=1/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.45155  SlogP: 1.67767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444373  Sterimol/B1: 2.53307  Sterimol/B2: 2.65061  Sterimol/B3: 2.99871
  Sterimol/B4: 5.91967  Sterimol/L: 13.4903 
 
 Surface and Volume Properties
  Accessible surface: 415.476  Positive charged surface: 305.726  Negative charged surface: 104.333  Volume: 194.875
  Hydrophobic surface: 291.484  Hydrophilic surface: 123.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003768
ACROSORGANICS-ZINC00077360