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NCID-ZINC05800865

 MMsINC code: MMs02497709
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(CC)C(=O)\C(=C/NCC(O)c1ccccc1)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3/c1-2-26-20(25)15(19-22-16-10-6-7-11-17(16)23-19)12-21-13-18(24)14-8-4-3-5-9-14/h3-12,18,21,24H,2,13H2,1H3,(H,22,23)/b15-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.9598  SlogP: 2.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039  Sterimol/B1: 2.6611  Sterimol/B2: 3.65773  Sterimol/B3: 3.74807
  Sterimol/B4: 9.75015  Sterimol/L: 18.0877 
 
 Surface and Volume Properties
  Accessible surface: 642.831  Positive charged surface: 399.458  Negative charged surface: 243.373  Volume: 341.75
  Hydrophobic surface: 530.79  Hydrophilic surface: 112.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02497710
NCID-ZINC05800865