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CHEMBRIDGE-ZINC02845366

 MMsINC code: MMs00725547
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCCCNC)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C18H23NO/c1-19-13-5-6-14-20-18-11-9-17(10-12-18)15-16-7-3-2-4-8-16/h2-4,7-12,19H,5-6,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.72212  SlogP: 3.65577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465084  Sterimol/B1: 3.68709  Sterimol/B2: 4.05524  Sterimol/B3: 4.0568
  Sterimol/B4: 5.0649  Sterimol/L: 18.747 
 
 Surface and Volume Properties
  Accessible surface: 580.015  Positive charged surface: 417.587  Negative charged surface: 162.428  Volume: 297.375
  Hydrophobic surface: 546.887  Hydrophilic surface: 33.128
 
 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


MMs00725548
CHEMBRIDGE-ZINC02845366