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PUBCHEM-ZINC04139294

 MMsINC code: MMs03093591
Type: Neutral
Formula: C18H21N3O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C18H21N3O3/c1-2-13-5-7-15(8-6-13)21-17(22)10-16(18(23)24)20-12-14-4-3-9-19-11-14/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.73057  SlogP: 2.48197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618662  Sterimol/B1: 2.74689  Sterimol/B2: 4.76728  Sterimol/B3: 5.64036
  Sterimol/B4: 6.81622  Sterimol/L: 17.2422 
 
 Surface and Volume Properties
  Accessible surface: 608.79  Positive charged surface: 411.399  Negative charged surface: 197.391  Volume: 320.125
  Hydrophobic surface: 444.378  Hydrophilic surface: 164.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.