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PUBCHEM-ZINC03687920

 MMsINC code: MMs03042377
Type: Ionized
Formula: C22H28BrN2+
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.384 g/mol  logS: -7.28547  SlogP: 5.67547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867749  Sterimol/B1: 3.94508  Sterimol/B2: 4.96841  Sterimol/B3: 5.78099
  Sterimol/B4: 6.0465  Sterimol/L: 16.5841 
 
 Surface and Volume Properties
  Accessible surface: 693.889  Positive charged surface: 448.274  Negative charged surface: 241.433  Volume: 388.25
  Hydrophobic surface: 554.923  Hydrophilic surface: 138.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03042376
PUBCHEM-ZINC03687920