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CHEMDIV-ZINC02493230

 MMsINC code: MMs00881432
Type: Neutral
Formula: C20H25BrN2O
SMILES:   Brc1cc(CN2CCC(N(Cc3ccccc3)C)CC2)c(O)cc1
InChI:   InChI=1/C20H25BrN2O/c1-22(14-16-5-3-2-4-6-16)19-9-11-23(12-10-19)15-17-13-18(21)7-8-20(17)24/h2-8,13,19,24H,9-12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.337 g/mol  logS: -4.20294  SlogP: 4.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830091  Sterimol/B1: 2.53562  Sterimol/B2: 3.81734  Sterimol/B3: 5.09877
  Sterimol/B4: 6.77203  Sterimol/L: 16.884 
 
 Surface and Volume Properties
  Accessible surface: 625.124  Positive charged surface: 384.451  Negative charged surface: 240.673  Volume: 357.625
  Hydrophobic surface: 571.433  Hydrophilic surface: 53.691
 
 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


MMs00881433
CHEMDIV-ZINC02493230