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KEYORGANICS-ZINC04084728

 MMsINC code: MMs02121346
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(CC(O)CNCC=C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C15H20N2O2/c1-3-7-16-9-12(18)10-19-15-6-4-5-14-13(15)8-11(2)17-14/h3-6,8,12,16-18H,1,7,9-10H2,2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.09918  SlogP: 1.99162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219308  Sterimol/B1: 2.3  Sterimol/B2: 2.73397  Sterimol/B3: 3.27137
  Sterimol/B4: 7.94848  Sterimol/L: 17.9654 
 
 Surface and Volume Properties
  Accessible surface: 553.259  Positive charged surface: 362.359  Negative charged surface: 185.336  Volume: 267.5
  Hydrophobic surface: 402.269  Hydrophilic surface: 150.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02121347
KEYORGANICS-ZINC04084728