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NANOSIN-ZINC02031270

 MMsINC code: MMs02202138
Type: Neutral
Formula: C34H26N4O2
SMILES:   O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)NCc1c
cccc1
InChI:   InChI=1/C34H26N4O2/c39-33(35-21-23-11-3-1-4-12-23)27-19-31(37-29-17-9-7-15-25(27)29)32-20-28(26-16-8-10-18-30(26)38-32)34(40)36-22-24-13-5-2-6-14-24/h1-20H,21-22H2,(H,35,39)(H,36,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.608 g/mol  logS: -8.754  SlogP: 6.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310264  Sterimol/B1: 3.59705  Sterimol/B2: 3.87801  Sterimol/B3: 6.18323
  Sterimol/B4: 10.0648  Sterimol/L: 20.2906 
 
 Surface and Volume Properties
  Accessible surface: 880.537  Positive charged surface: 486.472  Negative charged surface: 383.302  Volume: 513.5
  Hydrophobic surface: 768.046  Hydrophilic surface: 112.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.