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CHEMSTAR-ZINC04018311

 MMsINC code: MMs01088591
Type: Neutral
Formula: C22H26N4O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CNC(=O)CN)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H26N4O5/c23-13-19(27)24-14-20(28)25-17(11-15-7-3-1-4-8-15)21(29)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.473 g/mol  logS: -3.45419  SlogP: -0.39916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909641  Sterimol/B1: 2.097  Sterimol/B2: 3.3796  Sterimol/B3: 5.79847
  Sterimol/B4: 9.50648  Sterimol/L: 18.3614 
 
 Surface and Volume Properties
  Accessible surface: 705.373  Positive charged surface: 448.315  Negative charged surface: 257.059  Volume: 400.625
  Hydrophobic surface: 447.367  Hydrophilic surface: 258.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.