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AURORAFEINCHEMIE-ZINC02575945

 MMsINC code: MMs00454996
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccccc1CNC(C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(14-8-4-3-5-9-14)17-12-15-10-6-7-11-16(15)18-2/h3-11,13,17H,12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.27087  SlogP: 3.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13254  Sterimol/B1: 2.11503  Sterimol/B2: 3.01395  Sterimol/B3: 4.78337
  Sterimol/B4: 7.5752  Sterimol/L: 13.8443 
 
 Surface and Volume Properties
  Accessible surface: 511.198  Positive charged surface: 337.998  Negative charged surface: 173.2  Volume: 260.875
  Hydrophobic surface: 477.341  Hydrophilic surface: 33.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00454997
AURORAFEINCHEMIE-ZINC02575945