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PUBCHEM-ZINC05041297

 MMsINC code: MMs03191515
Type: Neutral
Formula: C17H27N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)NC1CCN(CC1)C(C)C
InChI:   InChI=1/C17H27N3O3/c1-12(2)20-9-7-13(8-10-20)18-17(21)19-15-6-5-14(22-3)11-16(15)23-4/h5-6,11-13H,7-10H2,1-4H3,(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.63364  SlogP: 2.6981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051273  Sterimol/B1: 2.12539  Sterimol/B2: 4.35113  Sterimol/B3: 5.76473
  Sterimol/B4: 6.22589  Sterimol/L: 18.6385 
 
 Surface and Volume Properties
  Accessible surface: 612.929  Positive charged surface: 493.166  Negative charged surface: 119.763  Volume: 322.875
  Hydrophobic surface: 502.248  Hydrophilic surface: 110.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03191516
PUBCHEM-ZINC05041297