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ASINEX-ZINC00629967

 MMsINC code: MMs00143347
Type: Neutral
Formula: C29H21NO2
SMILES:   O=C1N(C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4)c1cc2c(cc1)cccc2
InChI:   InChI=1/C29H21NO2/c1-29-25-22-12-6-4-10-20(22)24(21-11-5-7-13-23(21)25)26(29)27(31)30(28(29)32)19-15-14-17-8-2-3-9-18(17)16-19/h2-16,24-26H,1H3/t24-,25+,26-,29+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=344.694 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: 0.131098  Sterimol/B1: 3.53999  Sterimol/B2: 5.30718  Sterimol/B3: 5.47806
  Sterimol/B4: 5.62632  Sterimol/L: 17.2947 
 
 Surface and Volume Properties
  Accessible surface: 636.364  Positive charged surface: 327.158  Negative charged surface: 297.656  Volume: 390
  Hydrophobic surface: 569.3  Hydrophilic surface: 67.064
 
 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.