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IBS-ZINC02128369

 MMsINC code: MMs01791985
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C20H19N3O4/c24-17(22-18(20(26)27)14-7-2-1-3-8-14)11-6-12-23-13-21-16-10-5-4-9-15(16)19(23)25/h1-5,7-10,13,18H,6,11-12H2,(H,22,24)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.00174  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575594  Sterimol/B1: 2.80873  Sterimol/B2: 3.38203  Sterimol/B3: 4.33758
  Sterimol/B4: 5.9344  Sterimol/L: 20.1323 
 
 Surface and Volume Properties
  Accessible surface: 643.329  Positive charged surface: 381.439  Negative charged surface: 261.89  Volume: 340
  Hydrophobic surface: 460.589  Hydrophilic surface: 182.74
 
 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


MMs01791986
IBS-ZINC02128369