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CHEMSTAR-ZINC01602565

 MMsINC code: MMs01078916
Type: Neutral
Formula: C41H34N2O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C(c1cccc
c1)c1ccccc1
InChI:   InChI=1/C41H34N2O2/c44-40(38(32-13-5-1-6-14-32)33-15-7-2-8-16-33)42-36-25-21-30(22-26-36)29-31-23-27-37(28-24-31)43-41(45)39(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28,38-39H,29H2,(H,42,44)(H,43,45)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.735 g/mol  logS: -10.8491  SlogP: 8.81857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103664  Sterimol/B1: 3.06153  Sterimol/B2: 3.38164  Sterimol/B3: 8.0552
  Sterimol/B4: 9.46786  Sterimol/L: 21.4158 
 
 Surface and Volume Properties
  Accessible surface: 977.481  Positive charged surface: 560.632  Negative charged surface: 416.85  Volume: 592.375
  Hydrophobic surface: 922.358  Hydrophilic surface: 55.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.