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ENAMINE-ZINC03378564

 MMsINC code: MMs01405448
Type: Neutral
Formula: C16H19NO
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNCC
InChI:   InChI=1/C16H19NO/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6222 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: 0.0446019  Sterimol/B1: 2.57628  Sterimol/B2: 3.64609  Sterimol/B3: 3.76784
  Sterimol/B4: 4.79882  Sterimol/L: 18.3358 
 
 Surface and Volume Properties
  Accessible surface: 535.369  Positive charged surface: 345.991  Negative charged surface: 189.377  Volume: 259.875
  Hydrophobic surface: 480.642  Hydrophilic surface: 54.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01405449
ENAMINE-ZINC03378564