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NCID-ZINC06005914

 MMsINC code: MMs02516006
Type: Neutral
Formula: C39H37N5O2
SMILES:   O=C(NCCCCNCCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cccc2
)-c1ccccc1
InChI:   InChI=1/C39H37N5O2/c45-38(32-26-36(28-14-3-1-4-15-28)43-34-20-9-7-18-30(32)34)41-24-12-11-22-40-23-13-25-42-39(46)33-27-37(29-16-5-2-6-17-29)44-35-21-10-8-19-31(33)35/h1-10,14-21,26-27,40H,11-13,22-25H2,(H,41,45)(H,42,46)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.758 g/mol  logS: -9.81117  SlogP: 7.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00218245  Sterimol/B1: 2.50865  Sterimol/B2: 2.54826  Sterimol/B3: 2.55112
  Sterimol/B4: 12.1637  Sterimol/L: 27.8973 
 
 Surface and Volume Properties
  Accessible surface: 1064.65  Positive charged surface: 631.388  Negative charged surface: 411.116  Volume: 609.5
  Hydrophobic surface: 937.35  Hydrophilic surface: 127.3
 
 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


MMs02516007
NCID-ZINC06005914