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PUBCHEM-ZINC02956437

 MMsINC code: MMs02966521
Type: Neutral
Formula: C31H23NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1ccc(cc1)-c1ccccc
1
InChI:   InChI=1/C31H23NO2/c1-31-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)31)27-28(31)30(34)32(29(27)33)21-17-15-20(16-18-21)19-9-3-2-4-10-19/h2-18,26-28H,1H3/t26-,27-,28-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.53 g/mol  logS: -8.12435  SlogP: 5.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113013  Sterimol/B1: 2.90234  Sterimol/B2: 3.12715  Sterimol/B3: 6.90533
  Sterimol/B4: 7.42998  Sterimol/L: 19.2319 
 
 Surface and Volume Properties
  Accessible surface: 690.327  Positive charged surface: 354.819  Negative charged surface: 324.258  Volume: 426.75
  Hydrophobic surface: 622.818  Hydrophilic surface: 67.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.