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NCID-ZINC06005551

 MMsINC code: MMs02515876
Type: Neutral
Formula: C38H35N5O2
SMILES:   O=C(NCCCNCCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cccc2)
-c1ccccc1
InChI:   InChI=1/C38H35N5O2/c44-37(31-25-35(27-13-3-1-4-14-27)42-33-19-9-7-17-29(31)33)40-23-11-21-39-22-12-24-41-38(45)32-26-36(28-15-5-2-6-16-28)43-34-20-10-8-18-30(32)34/h1-10,13-20,25-26,39H,11-12,21-24H2,(H,40,44)(H,41,45)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.731 g/mol  logS: -9.6094  SlogP: 6.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00241988  Sterimol/B1: 2.3757  Sterimol/B2: 2.53893  Sterimol/B3: 2.56043
  Sterimol/B4: 11.3884  Sterimol/L: 27.4539 
 
 Surface and Volume Properties
  Accessible surface: 1025.31  Positive charged surface: 606.761  Negative charged surface: 397.533  Volume: 588.75
  Hydrophobic surface: 898.966  Hydrophilic surface: 126.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02515877
NCID-ZINC06005551