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AURORAFEINCHEMIE-ZINC05938261

 MMsINC code: MMs00476625
Type: Neutral
Formula: C18H21N3O4
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)C
InChI:   InChI=1/C18H21N3O4/c1-13(22)19-9-10-20-17(23)15(12-14-6-3-2-4-7-14)21-18(24)16-8-5-11-25-16/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.46445  SlogP: 0.87297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315506  Sterimol/B1: 3.06059  Sterimol/B2: 3.29777  Sterimol/B3: 5.53054
  Sterimol/B4: 6.4008  Sterimol/L: 18.7482 
 
 Surface and Volume Properties
  Accessible surface: 621.241  Positive charged surface: 379.308  Negative charged surface: 241.933  Volume: 327.125
  Hydrophobic surface: 489.201  Hydrophilic surface: 132.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.