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COMGENEX-ZINC06690661

 MMsINC code: MMs01186143
Type: Neutral
Formula: C18H19N3O5
SMILES:   o1cccc1C(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(O)=O
InChI:   InChI=1/C18H19N3O5/c1-11(19-17(22)15-4-3-8-26-15)16-20-13-10-12(18(23)24)5-6-14(13)21(16)7-9-25-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,22)(H,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.63526  SlogP: 2.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147605  Sterimol/B1: 2.08339  Sterimol/B2: 5.35699  Sterimol/B3: 6.61107
  Sterimol/B4: 7.74019  Sterimol/L: 17.121 
 
 Surface and Volume Properties
  Accessible surface: 631.432  Positive charged surface: 392.096  Negative charged surface: 239.337  Volume: 330.375
  Hydrophobic surface: 441.044  Hydrophilic surface: 190.388
 
 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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Ions/Tautomers related molecules


MMs01186144
COMGENEX-ZINC06690661