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BACHEM-ZINC02508272

 MMsINC code: MMs00483235
Type: Neutral
Formula: C18H21N3O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N
InChI:   InChI=1/C18H21N3O4/c19-15(9-11-1-5-13(22)6-2-11)18(25)21-16(17(20)24)10-12-3-7-14(23)8-4-12/h1-8,15-16,22-23H,9-10,19H2,(H2,20,24)(H,21,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.66787  SlogP: 0.18034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947091  Sterimol/B1: 3.4198  Sterimol/B2: 4.50616  Sterimol/B3: 5.64443
  Sterimol/B4: 6.55758  Sterimol/L: 16.1008 
 
 Surface and Volume Properties
  Accessible surface: 601.73  Positive charged surface: 364.639  Negative charged surface: 237.091  Volume: 323
  Hydrophobic surface: 336.988  Hydrophilic surface: 264.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00483236
BACHEM-ZINC02508272