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NCID-ZINC01857008

 MMsINC code: MMs02372331
Type: Neutral
Formula: C37H33N5O2
SMILES:   O=C(NCCN(CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C)c1cc(nc2c1cccc2
)-c1ccccc1
InChI:   InChI=1/C37H33N5O2/c1-42(22-20-38-36(43)30-24-34(26-12-4-2-5-13-26)40-32-18-10-8-16-28(30)32)23-21-39-37(44)31-25-35(27-14-6-3-7-15-27)41-33-19-11-9-17-29(31)33/h2-19,24-25H,20-23H2,1H3,(H,38,43)(H,39,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.704 g/mol  logS: -9.33681  SlogP: 6.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104065  Sterimol/B1: 2.29888  Sterimol/B2: 3.42319  Sterimol/B3: 4.70412
  Sterimol/B4: 10.5928  Sterimol/L: 24.6752 
 
 Surface and Volume Properties
  Accessible surface: 999.202  Positive charged surface: 576.98  Negative charged surface: 397.009  Volume: 574.125
  Hydrophobic surface: 886.37  Hydrophilic surface: 112.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02372332
NCID-ZINC01857008