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NCID-ZINC06005916

 MMsINC code: MMs02516008
Type: Neutral
Formula: C38H36N6O2
SMILES:   O=C(NCCNCCNCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cccc2
)-c1ccccc1
InChI:   InChI=1/C38H36N6O2/c45-37(31-25-35(27-11-3-1-4-12-27)43-33-17-9-7-15-29(31)33)41-23-21-39-19-20-40-22-24-42-38(46)32-26-36(28-13-5-2-6-14-28)44-34-18-10-8-16-30(32)34/h1-18,25-26,39-40H,19-24H2,(H,41,45)(H,42,46)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.746 g/mol  logS: -8.9728  SlogP: 5.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00206214  Sterimol/B1: 2.50243  Sterimol/B2: 2.54  Sterimol/B3: 2.54905
  Sterimol/B4: 12.1045  Sterimol/L: 27.8031 
 
 Surface and Volume Properties
  Accessible surface: 1058.13  Positive charged surface: 630.723  Negative charged surface: 405.264  Volume: 604.125
  Hydrophobic surface: 912.79  Hydrophilic surface: 145.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02516009
NCID-ZINC06005916