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PUBCHEM-ZINC03738591

 MMsINC code: MMs03065433
Type: Neutral
Formula: C19H19BrN2O2
SMILES:   Brc1cc(C2NCCc3c2[nH]c2c3cccc2)c(OC)cc1OC
InChI:   InChI=1/C19H19BrN2O2/c1-23-16-10-17(24-2)14(20)9-13(16)18-19-12(7-8-21-18)11-5-3-4-6-15(11)22-19/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.277 g/mol  logS: -4.71112  SlogP: 4.27817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14821  Sterimol/B1: 2.37523  Sterimol/B2: 3.92814  Sterimol/B3: 7.19769
  Sterimol/B4: 7.58364  Sterimol/L: 15.228 
 
 Surface and Volume Properties
  Accessible surface: 587.085  Positive charged surface: 380.712  Negative charged surface: 201.236  Volume: 333.25
  Hydrophobic surface: 557.621  Hydrophilic surface: 29.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03065434
PUBCHEM-ZINC03738591