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ASINEX-ZINC00727016

 MMsINC code: MMs00155334
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.098 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: 0.12368  Sterimol/B1: 2.75895  Sterimol/B2: 3.06867  Sterimol/B3: 5.17893
  Sterimol/B4: 8.64325  Sterimol/L: 16.3531 
 
 Surface and Volume Properties
  Accessible surface: 618.788  Positive charged surface: 333.025  Negative charged surface: 277.373  Volume: 399
  Hydrophobic surface: 553.9  Hydrophilic surface: 64.888
 
 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.