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COMGENEX-ZINC05097518

 MMsINC code: MMs01175223
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NC)C
InChI:   InChI=1/C18H19N3O2/c1-12(19-2)17-20-14-9-5-4-8-13(14)18(22)21(17)15-10-6-7-11-16(15)23-3/h4-12,19H,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.05385  SlogP: 2.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267092  Sterimol/B1: 2.1581  Sterimol/B2: 4.76869  Sterimol/B3: 6.32374
  Sterimol/B4: 6.69635  Sterimol/L: 14.0299 
 
 Surface and Volume Properties
  Accessible surface: 539.059  Positive charged surface: 366.139  Negative charged surface: 172.92  Volume: 307.25
  Hydrophobic surface: 466.491  Hydrophilic surface: 72.568
 
 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


MMs01175224
COMGENEX-ZINC05097518