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CHEMBLOCK-ZINC00052443

 MMsINC code: MMs00489756
Type: Neutral
Formula: C11H14N2O
SMILES:   O(C)c1c2[nH]cc(c2ccc1)CCN
InChI:   InChI=1/C11H14N2O/c1-14-10-4-2-3-9-8(5-6-12)7-13-11(9)10/h2-4,7,13H,5-6,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3786 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: 0.0460536  Sterimol/B1: 2.45751  Sterimol/B2: 3.15257  Sterimol/B3: 4.04936
  Sterimol/B4: 4.91882  Sterimol/L: 13.6228 
 
 Surface and Volume Properties
  Accessible surface: 411.669  Positive charged surface: 307.102  Negative charged surface: 99.4736  Volume: 195
  Hydrophobic surface: 293.062  Hydrophilic surface: 118.607
 
 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


MMs00489757
CHEMBLOCK-ZINC00052443