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ENAMINE-ZINC04863234

 MMsINC code: MMs01558018
Type: Neutral
Formula: C21H22BrN3O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC23CCN(CC3)C)cccc1
InChI:   InChI=1/C21H22BrN3O/c1-24-12-10-21(11-13-24)25-19(17-4-2-3-5-20(17)26-21)14-18(23-25)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.331 g/mol  logS: -5.15193  SlogP: 4.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137674  Sterimol/B1: 2.22397  Sterimol/B2: 2.67115  Sterimol/B3: 4.67987
  Sterimol/B4: 11.3133  Sterimol/L: 15.6764 
 
 Surface and Volume Properties
  Accessible surface: 616.334  Positive charged surface: 373.805  Negative charged surface: 242.529  Volume: 364.25
  Hydrophobic surface: 603.252  Hydrophilic surface: 13.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01558019
ENAMINE-ZINC04863234