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PUBCHEM-ZINC04749419

 MMsINC code: MMs03165840
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1ccc(NC2CCN(CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-24-19-8-3-15(13-20(19)25-2)14-23-11-9-18(10-12-23)22-17-6-4-16(21)5-7-17/h3-8,13,18,22H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.59066  SlogP: 4.8092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108126  Sterimol/B1: 2.23462  Sterimol/B2: 5.1497  Sterimol/B3: 5.47728
  Sterimol/B4: 6.18162  Sterimol/L: 18.7473 
 
 Surface and Volume Properties
  Accessible surface: 662.902  Positive charged surface: 442.337  Negative charged surface: 220.566  Volume: 366.125
  Hydrophobic surface: 623.665  Hydrophilic surface: 39.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03165841
PUBCHEM-ZINC04749419