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CHEMDIV-ZINC03142882

 MMsINC code: MMs00910019
Type: Neutral
Formula: C34H22N4O4
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3cc(ccc3)C(=O)Nc3ccc(cc3)-c3oc4c(n3)c
ccc4)cc1)cccc2
InChI:   InChI=1/C34H22N4O4/c39-31(35-25-16-12-21(13-17-25)33-37-27-8-1-3-10-29(27)41-33)23-6-5-7-24(20-23)32(40)36-26-18-14-22(15-19-26)34-38-28-9-2-4-11-30(28)42-34/h1-20H,(H,35,39)(H,36,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.574 g/mol  logS: -11.9562  SlogP: 7.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065207  Sterimol/B1: 2.44207  Sterimol/B2: 3.44869  Sterimol/B3: 3.47561
  Sterimol/B4: 9.1164  Sterimol/L: 30.4509 
 
 Surface and Volume Properties
  Accessible surface: 906.4  Positive charged surface: 490.104  Negative charged surface: 416.296  Volume: 509.125
  Hydrophobic surface: 756.857  Hydrophilic surface: 149.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.