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CHEMDIV-ZINC00951931

 MMsINC code: MMs00860103
Type: Neutral
Formula: C18H18BrN3O
SMILES:   Brc1cc2c(ncnc2Nc2ccc(OCC(C)C)cc2)cc1
InChI:   InChI=1/C18H18BrN3O/c1-12(2)10-23-15-6-4-14(5-7-15)22-18-16-9-13(19)3-8-17(16)20-11-21-18/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.266 g/mol  logS: -5.93752  SlogP: 5.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254283  Sterimol/B1: 2.03367  Sterimol/B2: 4.35065  Sterimol/B3: 4.60553
  Sterimol/B4: 6.03115  Sterimol/L: 18.7749 
 
 Surface and Volume Properties
  Accessible surface: 605.318  Positive charged surface: 338.392  Negative charged surface: 261.544  Volume: 323.375
  Hydrophobic surface: 489.669  Hydrophilic surface: 115.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.