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CHEMBRIDGE-ZINC02872239

 MMsINC code: MMs00730449
Type: Neutral
Formula: C18H21BrFNO2
SMILES:   Brc1cc(cc(OC)c1OCC)CNCCc1ccccc1F
InChI:   InChI=1/C18H21BrFNO2/c1-3-23-18-15(19)10-13(11-17(18)22-2)12-21-9-8-14-6-4-5-7-16(14)20/h4-7,10-11,21H,3,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.273 g/mol  logS: -4.76809  SlogP: 4.59417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231764  Sterimol/B1: 2.67661  Sterimol/B2: 3.55572  Sterimol/B3: 4.83437
  Sterimol/B4: 6.09357  Sterimol/L: 19.8086 
 
 Surface and Volume Properties
  Accessible surface: 635.073  Positive charged surface: 391.086  Negative charged surface: 243.987  Volume: 335.5
  Hydrophobic surface: 579.447  Hydrophilic surface: 55.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00730450
CHEMBRIDGE-ZINC02872239