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NCID-ZINC05543290

 MMsINC code: MMs02472939
Type: Tautomer
Formula: C30H23N3O3
SMILES:   O=C1C2C(=NC(=C)C(C(OC)=O)C2c2cn(nc2-c2ccccc2)-c2ccccc2)c2c1c
ccc2
InChI:   InChI=1/C30H23N3O3/c1-18-24(30(35)36-2)25(26-28(31-18)21-15-9-10-16-22(21)29(26)34)23-17-33(20-13-7-4-8-14-20)32-27(23)19-11-5-3-6-12-19/h3-17,24-26H,1H2,2H3/t24-,25+,26+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.532 g/mol  logS: -7.12308  SlogP: 5.2412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.328293  Sterimol/B1: 2.5274  Sterimol/B2: 3.55393  Sterimol/B3: 6.75242
  Sterimol/B4: 10.6451  Sterimol/L: 15.0887 
 
 Surface and Volume Properties
  Accessible surface: 716.471  Positive charged surface: 416.417  Negative charged surface: 300.053  Volume: 451
  Hydrophobic surface: 609.38  Hydrophilic surface: 107.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02472938
NCID-ZINC05543290