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PUBCHEM-ZINC03727509

 MMsINC code: MMs03059256
Type: Neutral
Formula: C20H25BrN2O3
SMILES:   Brc1cc(ccc1)C(N1CCNCC1)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C20H25BrN2O3/c1-24-17-13-19(26-3)18(25-2)12-16(17)20(23-9-7-22-8-10-23)14-5-4-6-15(21)11-14/h4-6,11-13,20,22H,7-10H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.335 g/mol  logS: -4.18154  SlogP: 3.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310879  Sterimol/B1: 2.32951  Sterimol/B2: 4.10755  Sterimol/B3: 6.48227
  Sterimol/B4: 9.73173  Sterimol/L: 14.4365 
 
 Surface and Volume Properties
  Accessible surface: 629.557  Positive charged surface: 463.218  Negative charged surface: 166.339  Volume: 372
  Hydrophobic surface: 578.928  Hydrophilic surface: 50.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03059257
PUBCHEM-ZINC03727509