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IBS-ZINC02160899

 MMsINC code: MMs01797622
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H21N3O4/c25-19(23-18(21(27)28)13-15-7-2-1-3-8-15)11-6-12-24-14-22-17-10-5-4-9-16(17)20(24)26/h1-5,7-10,14,18H,6,11-13H2,(H,23,25)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.06321  SlogP: 2.39447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663014  Sterimol/B1: 2.55964  Sterimol/B2: 3.71221  Sterimol/B3: 3.71304
  Sterimol/B4: 9.03645  Sterimol/L: 17.6176 
 
 Surface and Volume Properties
  Accessible surface: 663.912  Positive charged surface: 399.888  Negative charged surface: 264.024  Volume: 358.625
  Hydrophobic surface: 483.213  Hydrophilic surface: 180.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01797623
IBS-ZINC02160899