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CHEMDIV-ZINC06737047

 MMsINC code: MMs01005130
Type: Neutral
Formula: C14H18N2O2
SMILES:   O1CCN(CC1)CC(O)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C14H18N2O2/c17-14(10-16-5-7-18-8-6-16)12-2-1-11-3-4-15-13(11)9-12/h1-4,9,14-15,17H,5-8,10H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -1.63517  SlogP: 1.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596961  Sterimol/B1: 2.4623  Sterimol/B2: 3.44932  Sterimol/B3: 3.68681
  Sterimol/B4: 5.60457  Sterimol/L: 14.8252 
 
 Surface and Volume Properties
  Accessible surface: 485.074  Positive charged surface: 340.096  Negative charged surface: 139.232  Volume: 245.75
  Hydrophobic surface: 379.376  Hydrophilic surface: 105.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01005131
CHEMDIV-ZINC06737047