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NIH-ZINC04034629

 MMsINC code: MMs02527411
Type: Neutral
Formula: C19H21N3O4
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc2OCOc2cc1)c1cccnc1
InChI:   InChI=1/C19H21N3O4/c23-19(14-3-4-17-18(10-14)26-13-25-17)21-12-16(15-2-1-5-20-11-15)22-6-8-24-9-7-22/h1-5,10-11,16H,6-9,12-13H2,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.18524  SlogP: 1.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812924  Sterimol/B1: 2.1983  Sterimol/B2: 3.55034  Sterimol/B3: 4.95839
  Sterimol/B4: 7.34056  Sterimol/L: 18.0427 
 
 Surface and Volume Properties
  Accessible surface: 594.12  Positive charged surface: 434.189  Negative charged surface: 159.931  Volume: 330.125
  Hydrophobic surface: 471.647  Hydrophilic surface: 122.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02527412
NIH-ZINC04034629