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ENAMINE-ZINC06605076

 MMsINC code: MMs01684636
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O(CC(O)C[NH+](CC=1NC(=O)c2c(N=1)cccc2)CC)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C23H27N3O5/c1-4-26(13-22-24-19-8-6-5-7-18(19)23(29)25-22)12-17(28)14-31-20-10-9-16(15(2)27)11-21(20)30-3/h5-11,17,28H,4,12-14H2,1-3H3,(H,24,25,29)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -4.39699  SlogP: 1.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541366  Sterimol/B1: 2.14242  Sterimol/B2: 2.74219  Sterimol/B3: 6.17483
  Sterimol/B4: 8.57921  Sterimol/L: 20.9474 
 
 Surface and Volume Properties
  Accessible surface: 735.973  Positive charged surface: 515.325  Negative charged surface: 220.647  Volume: 415
  Hydrophobic surface: 558.79  Hydrophilic surface: 177.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01684635
ENAMINE-ZINC06605076