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NCID-ZINC01856485

 MMsINC code: MMs02372141
Type: Neutral
Formula: C20H21N3O4
SMILES:   O=C1NC(NC(=O)C1NC(OCc1ccccc1)=O)CCc1ccccc1
InChI:   InChI=1/C20H21N3O4/c24-18-17(23-20(26)27-13-15-9-5-2-6-10-15)19(25)22-16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,21,24)(H,22,25)(H,23,26)/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.01368  SlogP: 1.75267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452184  Sterimol/B1: 3.73602  Sterimol/B2: 3.80592  Sterimol/B3: 4.06077
  Sterimol/B4: 5.59323  Sterimol/L: 21.3544 
 
 Surface and Volume Properties
  Accessible surface: 663.946  Positive charged surface: 386.872  Negative charged surface: 277.075  Volume: 347.75
  Hydrophobic surface: 486.002  Hydrophilic surface: 177.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02372142
NCID-ZINC01856485


MMs02372143
NCID-ZINC01856485