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COMGENEX-ZINC04417217

 MMsINC code: MMs01137327
Type: Neutral
Formula: C18H23N5O2
SMILES:   O=C(N(C(CC)C)CCC(=O)NCc1ccncc1)c1nccnc1
InChI:   InChI=1/C18H23N5O2/c1-3-14(2)23(18(25)16-13-20-9-10-21-16)11-6-17(24)22-12-15-4-7-19-8-5-15/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -0.4821  SlogP: 2.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928531  Sterimol/B1: 2.18042  Sterimol/B2: 2.57755  Sterimol/B3: 5.56974
  Sterimol/B4: 8.32899  Sterimol/L: 16.027 
 
 Surface and Volume Properties
  Accessible surface: 606.552  Positive charged surface: 461.611  Negative charged surface: 144.942  Volume: 336.625
  Hydrophobic surface: 467.631  Hydrophilic surface: 138.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.