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CHEMBRIDGE-ZINC04989149

 MMsINC code: MMs00821286
Type: Neutral
Formula: C18H23NO2
SMILES:   O(c1cc(ccc1)CN(CCC)CCO)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-2-11-19(12-13-20)15-16-7-6-10-18(14-16)21-17-8-4-3-5-9-17/h3-10,14,20H,2,11-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.36548  SlogP: 3.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11477  Sterimol/B1: 2.10101  Sterimol/B2: 3.11487  Sterimol/B3: 4.78802
  Sterimol/B4: 7.72785  Sterimol/L: 15.3597 
 
 Surface and Volume Properties
  Accessible surface: 569.569  Positive charged surface: 390.379  Negative charged surface: 179.19  Volume: 303.375
  Hydrophobic surface: 495.077  Hydrophilic surface: 74.492
 
 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


MMs00821287
CHEMBRIDGE-ZINC04989149