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COMGENEX-ZINC04807307

 MMsINC code: MMs01163547
Type: Neutral
Formula: C20H23N3O2
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCC)C)cc1
InChI:   InChI=1/C20H23N3O2/c1-4-13-21-14(2)19-22-18-8-6-5-7-17(18)20(24)23(19)15-9-11-16(25-3)12-10-15/h5-12,14,21H,4,13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.58283  SlogP: 3.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138499  Sterimol/B1: 2.48383  Sterimol/B2: 2.56581  Sterimol/B3: 4.99899
  Sterimol/B4: 10.2308  Sterimol/L: 15.6387 
 
 Surface and Volume Properties
  Accessible surface: 613.857  Positive charged surface: 417.926  Negative charged surface: 195.932  Volume: 339.75
  Hydrophobic surface: 514.261  Hydrophilic surface: 99.596
 
 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


MMs01163548
COMGENEX-ZINC04807307