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ASINEX-ZINC01056430

 MMsINC code: MMs00228237
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C(=O)CC1N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H21N3O4/c25-19-14-18(20(26)24(19)17-8-6-15(7-9-17)21(27)28)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.63693  SlogP: 1.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616148  Sterimol/B1: 3.50475  Sterimol/B2: 3.76572  Sterimol/B3: 3.85501
  Sterimol/B4: 7.38817  Sterimol/L: 18.6716 
 
 Surface and Volume Properties
  Accessible surface: 618.424  Positive charged surface: 367.374  Negative charged surface: 251.05  Volume: 350.625
  Hydrophobic surface: 443.015  Hydrophilic surface: 175.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00228238
ASINEX-ZINC01056430