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COMGENEX-ZINC06712387

 MMsINC code: MMs01191844
Type: Tautomer
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)CN(C)C)C
InChI:   InChI=1/C18H26N4O3/c1-11(2)9-22-15-7-6-13(18(24)25)8-14(15)20-17(22)12(3)19-16(23)10-21(4)5/h6-8,11-12H,9-10H2,1-5H3,(H,19,23)(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.60179  SlogP: 2.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113536  Sterimol/B1: 2.65849  Sterimol/B2: 3.7009  Sterimol/B3: 6.37673
  Sterimol/B4: 8.36967  Sterimol/L: 17.3926 
 
 Surface and Volume Properties
  Accessible surface: 624.48  Positive charged surface: 452.785  Negative charged surface: 171.696  Volume: 344.875
  Hydrophobic surface: 420.535  Hydrophilic surface: 203.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01191843
COMGENEX-ZINC06712387