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COMGENEX-ZINC06676173

 MMsINC code: MMs01178549
Type: Tautomer
Formula: C18H23N3O3
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1nccn1C)C(C)(C)C)C
InChI:   InChI=1/C18H23N3O3/c1-18(2,3)21(12-15-19-10-11-20(15)4)16(22)13-8-6-7-9-14(13)17(23)24-5/h6-11H,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.88633  SlogP: 3.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475843  Sterimol/B1: 4.11424  Sterimol/B2: 4.34245  Sterimol/B3: 4.82268
  Sterimol/B4: 5.99685  Sterimol/L: 11.8259 
 
 Surface and Volume Properties
  Accessible surface: 534.574  Positive charged surface: 395.184  Negative charged surface: 139.391  Volume: 326.25
  Hydrophobic surface: 437.447  Hydrophilic surface: 97.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01178548
COMGENEX-ZINC06676173