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PUBCHEM-ZINC03687920

 MMsINC code: MMs03042376
Type: Neutral
Formula: C22H27BrN2
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C22H27BrN2/c1-3-15(2)16-10-11-21-20(14-16)19(9-4-5-12-24)22(25-21)17-7-6-8-18(23)13-17/h6-8,10-11,13-15,25H,3-5,9,12,24H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.376 g/mol  logS: -7.30986  SlogP: 6.39227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862553  Sterimol/B1: 3.92508  Sterimol/B2: 4.74236  Sterimol/B3: 5.72177
  Sterimol/B4: 6.37864  Sterimol/L: 16.7442 
 
 Surface and Volume Properties
  Accessible surface: 673.636  Positive charged surface: 408.98  Negative charged surface: 260.223  Volume: 381.625
  Hydrophobic surface: 542.262  Hydrophilic surface: 131.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042377
PUBCHEM-ZINC03687920