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PUBCHEM-ZINC00250950

 MMsINC code: MMs02645591
Type: Neutral
Formula: C20H23N3O2
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCC)C
InChI:   InChI=1/C20H23N3O2/c1-4-21-14(3)19-22-16-11-7-6-10-15(16)20(24)23(19)17-12-8-9-13-18(17)25-5-2/h6-14,21H,4-5H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.70827  SlogP: 3.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45647  Sterimol/B1: 2.27414  Sterimol/B2: 4.61555  Sterimol/B3: 6.4719
  Sterimol/B4: 8.83581  Sterimol/L: 13.1773 
 
 Surface and Volume Properties
  Accessible surface: 605.071  Positive charged surface: 386.885  Negative charged surface: 218.186  Volume: 340.75
  Hydrophobic surface: 494.878  Hydrophilic surface: 110.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02645592
PUBCHEM-ZINC00250950