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PUBCHEM-ZINC03634089

 MMsINC code: MMs03028696
Type: Neutral
Formula: C21H24BrNO
SMILES:   Brc1cc2c(CCc3c(cccc3)C2OC2CCN(CC2)C)cc1
InChI:   InChI=1/C21H24BrNO/c1-23-12-10-18(11-13-23)24-21-19-5-3-2-4-15(19)6-7-16-8-9-17(22)14-20(16)21/h2-5,8-9,14,18,21H,6-7,10-13H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.333 g/mol  logS: -5.65544  SlogP: 4.84334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314828  Sterimol/B1: 2.87668  Sterimol/B2: 5.44106  Sterimol/B3: 6.77935
  Sterimol/B4: 7.06378  Sterimol/L: 12.2818 
 
 Surface and Volume Properties
  Accessible surface: 568.669  Positive charged surface: 360.512  Negative charged surface: 208.157  Volume: 349.25
  Hydrophobic surface: 562.246  Hydrophilic surface: 6.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028697
PUBCHEM-ZINC03634089