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TIMTEC-ZINC01093587

 MMsINC code: MMs03947162
Type: Neutral
Formula: C32H25N3O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc2c(cccc2)c1\C=C(\C(=O)NCCc1c2c([nH]
c1)cccc2)/C#N
InChI:   InChI=1/C32H25N3O4/c33-18-25(31(36)34-16-15-24-19-35-29-8-4-3-7-27(24)29)17-28-26-6-2-1-5-22(26)13-14-30(28)39-20-21-9-11-23(12-10-21)32(37)38/h1-14,17,19,35H,15-16,20H2,(H,34,36)(H,37,38)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.569 g/mol  logS: -8.20862  SlogP: 6.13055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458109  Sterimol/B1: 2.55423  Sterimol/B2: 3.19605  Sterimol/B3: 4.2584
  Sterimol/B4: 14.1034  Sterimol/L: 19.5652 
 
 Surface and Volume Properties
  Accessible surface: 839.761  Positive charged surface: 468.131  Negative charged surface: 356.279  Volume: 493.875
  Hydrophobic surface: 617.674  Hydrophilic surface: 222.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03947163
TIMTEC-ZINC01093587