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ENAMINE-ZINC03526013

 MMsINC code: MMs01491629
Type: Neutral
Formula: C21H23N3O6
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C21H23N3O6/c1-2-10-24-18(26)15-9-8-13(11-16(15)19(24)27)20(28)30-12-17(25)23-21(29)22-14-6-4-3-5-7-14/h2,8-9,11,14H,1,3-7,10,12H2,(H2,22,23,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -4.68493  SlogP: 1.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156411  Sterimol/B1: 2.45605  Sterimol/B2: 3.40002  Sterimol/B3: 4.22302
  Sterimol/B4: 5.10761  Sterimol/L: 24.3348 
 
 Surface and Volume Properties
  Accessible surface: 717.504  Positive charged surface: 460.49  Negative charged surface: 257.013  Volume: 378.125
  Hydrophobic surface: 448.223  Hydrophilic surface: 269.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.