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ASINEX-ZINC00626536

 MMsINC code: MMs00142813
Type: Neutral
Formula: C19H22Br2N2O3
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(CCO)CCO
InChI:   InChI=1/C19H22Br2N2O3/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(26)11-22(5-7-24)6-8-25/h1-4,9-10,15,24-26H,5-8,11-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.204 g/mol  logS: -4.88652  SlogP: 3.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704338  Sterimol/B1: 3.0659  Sterimol/B2: 3.53286  Sterimol/B3: 3.53626
  Sterimol/B4: 9.93005  Sterimol/L: 15.5274 
 
 Surface and Volume Properties
  Accessible surface: 657.232  Positive charged surface: 339.376  Negative charged surface: 307.073  Volume: 381.625
  Hydrophobic surface: 554.496  Hydrophilic surface: 102.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00142814
ASINEX-ZINC00626536