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ENAMINE-ZINC03276410

 MMsINC code: MMs01345415
Type: Neutral
Formula: C21H19N3O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CN1C(=O)C2(NC1=O)CCc1c2cccc1
InChI:   InChI=1/C21H19N3O5/c25-18(22-10-13-5-6-16-17(9-13)29-12-28-16)11-24-19(26)21(23-20(24)27)8-7-14-3-1-2-4-15(14)21/h1-6,9H,7-8,10-12H2,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.0836  SlogP: 2.00287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470026  Sterimol/B1: 3.34544  Sterimol/B2: 3.79521  Sterimol/B3: 5.04858
  Sterimol/B4: 5.69896  Sterimol/L: 20.6287 
 
 Surface and Volume Properties
  Accessible surface: 650.7  Positive charged surface: 403.646  Negative charged surface: 247.054  Volume: 350.75
  Hydrophobic surface: 460.619  Hydrophilic surface: 190.081
 
 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: no related molecules available.