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ENAMINE-ZINC06650911

 MMsINC code: MMs01691745
Type: Neutral
Formula: C19H19BrN2O2
SMILES:   Brc1cc2OCOc2cc1CNCCCn1c2c(cccc2)cc1
InChI:   InChI=1/C19H19BrN2O2/c20-16-11-19-18(23-13-24-19)10-15(16)12-21-7-3-8-22-9-6-14-4-1-2-5-17(14)22/h1-2,4-6,9-11,21H,3,7-8,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.277 g/mol  logS: -4.35089  SlogP: 4.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598106  Sterimol/B1: 2.75943  Sterimol/B2: 3.11293  Sterimol/B3: 4.40943
  Sterimol/B4: 6.53712  Sterimol/L: 18.4453 
 
 Surface and Volume Properties
  Accessible surface: 614.76  Positive charged surface: 349.421  Negative charged surface: 259.495  Volume: 336.375
  Hydrophobic surface: 528.342  Hydrophilic surface: 86.418
 
 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


MMs01691746
ENAMINE-ZINC06650911