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CHEMDIV-ZINC06872365

 MMsINC code: MMs01050096
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1nc(cc1C(=O)NCC(C)C)-c1cc(OC)ccc1
InChI:   InChI=1/C15H18N2O3/c1-10(2)9-16-15(18)14-8-13(17-20-14)11-5-4-6-12(7-11)19-3/h4-8,10H,9H2,1-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.50659  SlogP: 2.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132282  Sterimol/B1: 2.39402  Sterimol/B2: 3.60883  Sterimol/B3: 3.95195
  Sterimol/B4: 4.10112  Sterimol/L: 18.5749 
 
 Surface and Volume Properties
  Accessible surface: 538.023  Positive charged surface: 351.993  Negative charged surface: 186.03  Volume: 270
  Hydrophobic surface: 410.794  Hydrophilic surface: 127.229
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.