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CHEMBLOCK-ZINC00092326

 MMsINC code: MMs00496470
Type: Neutral
Formula: C15H22BrN3O
SMILES:   Brc1cc(cnc1)C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C15H22BrN3O/c1-14(2)6-12(7-15(3,4)19-14)18-13(20)10-5-11(16)9-17-8-10/h5,8-9,12,19H,6-7H2,1-4H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.265 g/mol  logS: -2.99142  SlogP: 2.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116643  Sterimol/B1: 1.969  Sterimol/B2: 3.55134  Sterimol/B3: 5.60746
  Sterimol/B4: 5.84624  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 549.452  Positive charged surface: 334.596  Negative charged surface: 214.856  Volume: 300.5
  Hydrophobic surface: 420.904  Hydrophilic surface: 128.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00496471
CHEMBLOCK-ZINC00092326