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CHEMSTAR-ZINC04017283

 MMsINC code: MMs01088013
Type: Neutral
Formula: C35H24N2O3
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C(=O)Nc1cc2
c(cc1)cccc2
InChI:   InChI=1/C35H24N2O3/c38-33(36-23-17-16-20-8-1-2-9-21(20)18-23)22-10-7-11-24(19-22)37-34(39)31-29-25-12-3-4-13-26(25)30(32(31)35(37)40)28-15-6-5-14-27(28)29/h1-19,29-32H,(H,36,38)/t29-,30+,31-,32-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.588 g/mol  logS: -9.03062  SlogP: 6.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713959  Sterimol/B1: 3.033  Sterimol/B2: 4.46715  Sterimol/B3: 6.54736
  Sterimol/B4: 7.89935  Sterimol/L: 22.6669 
 
 Surface and Volume Properties
  Accessible surface: 802.725  Positive charged surface: 420.759  Negative charged surface: 370.483  Volume: 485.875
  Hydrophobic surface: 706.422  Hydrophilic surface: 96.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.