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CHEMBRIDGE-ZINC01212152

 MMsINC code: MMs00688666
Type: Neutral
Formula: C30H24N4O3
SMILES:   O=C1N(CCC2=Nc3c(cccc3)C(=O)N2CCNc2c3c(ccc2)cccc3)C(=O)c2c1cc
cc2
InChI:   InChI=1/C30H24N4O3/c35-28-22-11-3-4-12-23(22)29(36)34(28)18-16-27-32-26-14-6-5-13-24(26)30(37)33(27)19-17-31-25-15-7-9-20-8-1-2-10-21(20)25/h1-15,31H,16-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.547 g/mol  logS: -7.78025  SlogP: 5.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127793  Sterimol/B1: 3.42178  Sterimol/B2: 6.05872  Sterimol/B3: 6.27938
  Sterimol/B4: 10.4854  Sterimol/L: 18.135 
 
 Surface and Volume Properties
  Accessible surface: 804.757  Positive charged surface: 441.129  Negative charged surface: 352.556  Volume: 463.75
  Hydrophobic surface: 677.222  Hydrophilic surface: 127.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.