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COMGENEX-ZINC06690585

 MMsINC code: MMs01186020
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)C(C)C
InChI:   InChI=1/C16H21N3O3/c1-4-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.44552  SlogP: 2.33547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514151  Sterimol/B1: 2.49379  Sterimol/B2: 2.57924  Sterimol/B3: 4.43928
  Sterimol/B4: 6.98287  Sterimol/L: 18.3694 
 
 Surface and Volume Properties
  Accessible surface: 569.76  Positive charged surface: 374.301  Negative charged surface: 195.459  Volume: 298
  Hydrophobic surface: 347.752  Hydrophilic surface: 222.008
 
 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


MMs01186021
COMGENEX-ZINC06690585