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PUBCHEM-ZINC03738084

 MMsINC code: MMs03065117
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCC)cc1
InChI:   InChI=1/C20H21BrN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -5.18972  SlogP: 5.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101301  Sterimol/B1: 2.42757  Sterimol/B2: 4.69599  Sterimol/B3: 5.94376
  Sterimol/B4: 6.46939  Sterimol/L: 18.3098 
 
 Surface and Volume Properties
  Accessible surface: 628.872  Positive charged surface: 367.393  Negative charged surface: 255.473  Volume: 343.25
  Hydrophobic surface: 568.248  Hydrophilic surface: 60.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065118
PUBCHEM-ZINC03738084