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COMGENEX-ZINC04919041

 MMsINC code: MMs01168694
Type: Neutral
Formula: C15H23N3O2
SMILES:   O(\C(=N\C(=O)c1ccccc1C)\NCCCN(C)C)C
InChI:   InChI=1/C15H23N3O2/c1-12-8-5-6-9-13(12)14(19)17-15(20-4)16-10-7-11-18(2)3/h5-6,8-9H,7,10-11H2,1-4H3,(H,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.66349  SlogP: 1.67892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983275  Sterimol/B1: 2.19475  Sterimol/B2: 2.54777  Sterimol/B3: 6.2296
  Sterimol/B4: 8.7173  Sterimol/L: 15.5334 
 
 Surface and Volume Properties
  Accessible surface: 577.183  Positive charged surface: 454.965  Negative charged surface: 122.218  Volume: 288.125
  Hydrophobic surface: 530.241  Hydrophilic surface: 46.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01168695
COMGENEX-ZINC04919041