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CHEMBRIDGE-ZINC04114915

 MMsINC code: MMs00761848
Type: Tautomer
Formula: C19H19BrN2
SMILES:   Brc1cc(ccc1)\C=C\c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C19H19BrN2/c1-2-3-13-22-18-10-5-4-9-17(18)21-19(22)12-11-15-7-6-8-16(20)14-15/h4-12,14H,2-3,13H2,1H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.279 g/mol  logS: -5.91228  SlogP: 6.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415492  Sterimol/B1: 2.14181  Sterimol/B2: 2.52369  Sterimol/B3: 4.1397
  Sterimol/B4: 10.2386  Sterimol/L: 15.9072 
 
 Surface and Volume Properties
  Accessible surface: 604.517  Positive charged surface: 310.945  Negative charged surface: 293.572  Volume: 328.125
  Hydrophobic surface: 561.492  Hydrophilic surface: 43.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00761847
CHEMBRIDGE-ZINC04114915