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COMGENEX-ZINC06690647

 MMsINC code: MMs01186115
Type: Neutral
Formula: C19H22N4O4
SMILES:   o1cccc1Cn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H22N4O4/c1-11(2)20-19(26)21-12(3)17-22-15-9-13(18(24)25)6-7-16(15)23(17)10-14-5-4-8-27-14/h4-9,11-12H,10H2,1-3H3,(H,24,25)(H2,20,21,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.98826  SlogP: 3.5063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135828  Sterimol/B1: 4.30962  Sterimol/B2: 4.61936  Sterimol/B3: 4.66543
  Sterimol/B4: 7.46925  Sterimol/L: 17.5101 
 
 Surface and Volume Properties
  Accessible surface: 641.382  Positive charged surface: 388.141  Negative charged surface: 253.241  Volume: 350.875
  Hydrophobic surface: 405.836  Hydrophilic surface: 235.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01186116
COMGENEX-ZINC06690647