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COMGENEX-ZINC06690419

 MMsINC code: MMs01185780
Type: Neutral
Formula: C17H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)CCNC(=O)CC
InChI:   InChI=1/C17H21N3O3/c1-2-16(21)18-8-7-15-19-13-9-12(17(22)23)5-6-14(13)20(15)10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.54525  SlogP: 2.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641799  Sterimol/B1: 2.23262  Sterimol/B2: 3.95357  Sterimol/B3: 4.72178
  Sterimol/B4: 6.58001  Sterimol/L: 18.3443 
 
 Surface and Volume Properties
  Accessible surface: 592.052  Positive charged surface: 392.461  Negative charged surface: 199.591  Volume: 310
  Hydrophobic surface: 364.764  Hydrophilic surface: 227.288
 
 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


MMs01185781
COMGENEX-ZINC06690419