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COMGENEX-ZINC06690646

 MMsINC code: MMs01186113
Type: Neutral
Formula: C18H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)CCNC(=O)C1CC1
InChI:   InChI=1/C18H23N3O3/c1-11(2)10-21-15-6-5-13(18(23)24)9-14(15)20-16(21)7-8-19-17(22)12-3-4-12/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.74702  SlogP: 2.72557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617832  Sterimol/B1: 2.17903  Sterimol/B2: 3.40374  Sterimol/B3: 3.81294
  Sterimol/B4: 8.36847  Sterimol/L: 18.3702 
 
 Surface and Volume Properties
  Accessible surface: 605.948  Positive charged surface: 393.704  Negative charged surface: 212.244  Volume: 324.875
  Hydrophobic surface: 359.451  Hydrophilic surface: 246.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01186114
COMGENEX-ZINC06690646