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AURORAFEINCHEMIE-ZINC01609670

 MMsINC code: MMs00448642
Type: Neutral
Formula: C11H16N2O2
SMILES:   O(Cc1ccccc1)C(=O)NCCCN
InChI:   InChI=1/C11H16N2O2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.24188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.50096  SlogP: 1.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542304  Sterimol/B1: 2.79494  Sterimol/B2: 3.07129  Sterimol/B3: 3.95532
  Sterimol/B4: 4.22046  Sterimol/L: 16.5488 
 
 Surface and Volume Properties
  Accessible surface: 473.333  Positive charged surface: 330.798  Negative charged surface: 142.534  Volume: 213.5
  Hydrophobic surface: 334.683  Hydrophilic surface: 138.65
 
 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


MMs00448643
AURORAFEINCHEMIE-ZINC01609670