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APOLLO-ZINC00626528

 MMsINC code: MMs00048899
Type: Neutral
Formula: C17H18Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(C)C
InChI:   InChI=1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.152 g/mol  logS: -5.2916  SlogP: 4.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714682  Sterimol/B1: 3.43215  Sterimol/B2: 3.58175  Sterimol/B3: 5.57938
  Sterimol/B4: 7.38268  Sterimol/L: 14.7136 
 
 Surface and Volume Properties
  Accessible surface: 584.392  Positive charged surface: 289.063  Negative charged surface: 285.145  Volume: 335.875
  Hydrophobic surface: 555.25  Hydrophilic surface: 29.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00048900
APOLLO-ZINC00626528