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ASINEX-ZINC00727018

 MMsINC code: MMs00155336
Type: Neutral
Formula: C29H21NO2
SMILES:   O=C1N(C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4)c1c2c(ccc1)cccc2
InChI:   InChI=1/C29H21NO2/c1-29-25-21-14-6-4-12-19(21)24(20-13-5-7-15-22(20)25)26(29)27(31)30(28(29)32)23-16-8-10-17-9-2-3-11-18(17)23/h2-16,24-26H,1H3/t24-,25+,26-,29+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=379.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.492 g/mol  logS: -7.2624  SlogP: 5.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109822  Sterimol/B1: 3.45488  Sterimol/B2: 4.52204  Sterimol/B3: 5.40537
  Sterimol/B4: 5.89746  Sterimol/L: 15.8442 
 
 Surface and Volume Properties
  Accessible surface: 625.851  Positive charged surface: 330.254  Negative charged surface: 286.223  Volume: 388
  Hydrophobic surface: 561.828  Hydrophilic surface: 64.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.