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ENAMINE-ZINC03530495

 MMsINC code: MMs01493491
Type: Neutral
Formula: C18H19N3O5
SMILES:   O(C)c1c2nc(O)c(cc2ccc1)C1NC(=O)NC(=C)C1C(OCC)=O
InChI:   InChI=1/C18H19N3O5/c1-4-26-17(23)13-9(2)19-18(24)21-15(13)11-8-10-6-5-7-12(25-3)14(10)20-16(11)22/h5-8,13,15H,2,4H2,1,3H3,(H,20,22)(H2,19,21,24)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.16294  SlogP: 2.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813081  Sterimol/B1: 3.32423  Sterimol/B2: 3.50012  Sterimol/B3: 4.80764
  Sterimol/B4: 6.53321  Sterimol/L: 17.5378 
 
 Surface and Volume Properties
  Accessible surface: 600.758  Positive charged surface: 395.471  Negative charged surface: 200.771  Volume: 320.75
  Hydrophobic surface: 361.103  Hydrophilic surface: 239.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.