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NCID-ZINC05502109

 MMsINC code: MMs02468916
Type: Neutral
Formula: C18H19N3O4
SMILES:   O(C(=O)C12N(CC(=N)C1C(O)=O)CCc1c2[nH]c2c1cccc2)CC
InChI:   InChI=1/C18H19N3O4/c1-2-25-17(24)18-14(16(22)23)12(19)9-21(18)8-7-11-10-5-3-4-6-13(10)20-15(11)18/h3-6,14,19-20H,2,7-9H2,1H3,(H,22,23)/b19-12-/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -3.05167  SlogP: 1.83004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18988  Sterimol/B1: 2.26964  Sterimol/B2: 2.97873  Sterimol/B3: 5.22225
  Sterimol/B4: 7.79228  Sterimol/L: 14.6093 
 
 Surface and Volume Properties
  Accessible surface: 546.18  Positive charged surface: 367.411  Negative charged surface: 173.865  Volume: 309.25
  Hydrophobic surface: 372.004  Hydrophilic surface: 174.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02468918
NCID-ZINC05502109


MMs02468919
NCID-ZINC05502109


MMs02468917
NCID-ZINC05502109