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COMGENEX-ZINC06708993

 MMsINC code: MMs01190343
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)C1CC1)cc(cc2)C(O)=O
InChI:   InChI=1/C18H21N3O4/c22-17(11-3-4-11)19-9-16-20-14-8-12(18(23)24)5-6-15(14)21(16)10-13-2-1-7-25-13/h5-6,8,11,13H,1-4,7,9-10H2,(H,19,22)(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.64982  SlogP: 2.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757954  Sterimol/B1: 2.93259  Sterimol/B2: 4.62192  Sterimol/B3: 4.84397
  Sterimol/B4: 8.22105  Sterimol/L: 16.8163 
 
 Surface and Volume Properties
  Accessible surface: 613.093  Positive charged surface: 411.846  Negative charged surface: 201.247  Volume: 324.875
  Hydrophobic surface: 399.19  Hydrophilic surface: 213.903
 
 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


MMs01190344
COMGENEX-ZINC06708993