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SPECS-ZINC00694468

 MMsINC code: MMs03933817
Type: Neutral
Formula: C38H33N5O2
SMILES:   O=C(N1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cc
cc2)-c1ccccc1
InChI:   InChI=1/C38H33N5O2/c44-37(31-25-35(27-11-3-1-4-12-27)40-33-17-9-7-15-29(31)33)39-19-20-42-21-23-43(24-22-42)38(45)32-26-36(28-13-5-2-6-14-28)41-34-18-10-8-16-30(32)34/h1-18,25-26H,19-24H2,(H,39,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.715 g/mol  logS: -9.37966  SlogP: 6.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585882  Sterimol/B1: 2.83251  Sterimol/B2: 4.15387  Sterimol/B3: 6.05481
  Sterimol/B4: 11.1668  Sterimol/L: 21.981 
 
 Surface and Volume Properties
  Accessible surface: 961.802  Positive charged surface: 563.458  Negative charged surface: 376.891  Volume: 579.875
  Hydrophobic surface: 862.77  Hydrophilic surface: 99.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03933818
SPECS-ZINC00694468