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NCID-ZINC05608724

 MMsINC code: MMs02480379
Type: Neutral
Formula: C26H28N4O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)NN
InChI:   InChI=1/C26H28N4O5/c27-30-25(33)23(16-19-11-13-21(31)14-12-19)28-24(32)22(15-18-7-3-1-4-8-18)29-26(34)35-17-20-9-5-2-6-10-20/h1-14,22-23,31H,15-17,27H2,(H,28,32)(H,29,34)(H,30,33)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -5.33568  SlogP: 2.21344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120461  Sterimol/B1: 2.097  Sterimol/B2: 3.24136  Sterimol/B3: 7.16428
  Sterimol/B4: 10.7589  Sterimol/L: 17.8007 
 
 Surface and Volume Properties
  Accessible surface: 781.971  Positive charged surface: 464.361  Negative charged surface: 317.61  Volume: 452.625
  Hydrophobic surface: 536.212  Hydrophilic surface: 245.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.