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CHEMBRIDGE-ZINC00612069

 MMsINC code: MMs00633559
Type: Neutral
Formula: C16H19N3O3
SMILES:   O(C)c1cc(NC(=O)NC(C)c2ccncc2)ccc1OC
InChI:   InChI=1/C16H19N3O3/c1-11(12-6-8-17-9-7-12)18-16(20)19-13-4-5-14(21-2)15(10-13)22-3/h4-11H,1-3H3,(H2,18,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.36592  SlogP: 3.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529409  Sterimol/B1: 2.02583  Sterimol/B2: 4.33993  Sterimol/B3: 5.21517
  Sterimol/B4: 5.44563  Sterimol/L: 16.8245 
 
 Surface and Volume Properties
  Accessible surface: 571.714  Positive charged surface: 439.071  Negative charged surface: 132.644  Volume: 289.875
  Hydrophobic surface: 465.655  Hydrophilic surface: 106.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.