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CHEMBRIDGE-ZINC04868641

 MMsINC code: MMs00806580
Type: Neutral
Formula: C18H21NO
SMILES:   O(CCNCC=C)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C18H21NO/c1-2-12-19-13-14-20-18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h2-11,19H,1,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.81481  SlogP: 3.43177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517115  Sterimol/B1: 3.33697  Sterimol/B2: 3.47667  Sterimol/B3: 4.11082
  Sterimol/B4: 4.68434  Sterimol/L: 18.5353 
 
 Surface and Volume Properties
  Accessible surface: 570.872  Positive charged surface: 375.022  Negative charged surface: 195.851  Volume: 291.375
  Hydrophobic surface: 489.369  Hydrophilic surface: 81.503
 
 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


MMs00806581
CHEMBRIDGE-ZINC04868641