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CHEMDIV-ZINC04959173

 MMsINC code: MMs00973708
Type: Neutral
Formula: C18H20N2O
SMILES:   OC(CN(Cc1ccccc1)C)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C18H20N2O/c1-20(12-14-5-3-2-4-6-14)13-18(21)16-8-7-15-9-10-19-17(15)11-16/h2-11,18-19,21H,12-13H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.11159  SlogP: 3.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762422  Sterimol/B1: 2.45323  Sterimol/B2: 2.54082  Sterimol/B3: 5.01798
  Sterimol/B4: 5.8592  Sterimol/L: 17.3379 
 
 Surface and Volume Properties
  Accessible surface: 541.463  Positive charged surface: 333.096  Negative charged surface: 202.297  Volume: 290.875
  Hydrophobic surface: 449.16  Hydrophilic surface: 92.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00973709
CHEMDIV-ZINC04959173