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PUBCHEM-ZINC03723971

 MMsINC code: MMs03057326
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1cc(C(N2CCNCC2)c2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-3-25-19-9-6-16(21)14-18(19)20(23-12-10-22-11-13-23)15-4-7-17(24-2)8-5-15/h4-9,14,20,22H,3,10-13H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.45837  SlogP: 3.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35842  Sterimol/B1: 2.26374  Sterimol/B2: 3.61602  Sterimol/B3: 8.78191
  Sterimol/B4: 9.01572  Sterimol/L: 12.7937 
 
 Surface and Volume Properties
  Accessible surface: 629.001  Positive charged surface: 430.478  Negative charged surface: 198.523  Volume: 365.375
  Hydrophobic surface: 565.882  Hydrophilic surface: 63.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057327
PUBCHEM-ZINC03723971