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PUBCHEM-ZINC02070798

 MMsINC code: MMs02869327
Type: Neutral
Formula: C17H18Br2N2O2
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNCCO
InChI:   InChI=1/C17H18Br2N2O2/c18-11-1-3-16-14(7-11)15-8-12(19)2-4-17(15)21(16)10-13(23)9-20-5-6-22/h1-4,7-8,13,20,22-23H,5-6,9-10H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.151 g/mol  logS: -4.95811  SlogP: 3.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655646  Sterimol/B1: 3.07063  Sterimol/B2: 3.38799  Sterimol/B3: 3.53208
  Sterimol/B4: 9.93563  Sterimol/L: 15.6787 
 
 Surface and Volume Properties
  Accessible surface: 623.142  Positive charged surface: 298.172  Negative charged surface: 313.246  Volume: 341.375
  Hydrophobic surface: 525.661  Hydrophilic surface: 97.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02869328
PUBCHEM-ZINC02070798