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COMGENEX-ZINC06677307

 MMsINC code: MMs01179750
Type: Neutral
Formula: C26H21N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1[nH]cnc1)cccc2
InChI:   InChI=1/C26H21N3O2/c30-26(25-14-22-10-4-5-12-24(22)31-25)29(17-23-15-27-18-28-23)16-19-7-6-11-21(13-19)20-8-2-1-3-9-20/h1-15,18H,16-17H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.74259  SlogP: 6.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151029  Sterimol/B1: 2.43041  Sterimol/B2: 5.75984  Sterimol/B3: 6.2289
  Sterimol/B4: 6.87854  Sterimol/L: 17.9327 
 
 Surface and Volume Properties
  Accessible surface: 672.344  Positive charged surface: 381.161  Negative charged surface: 274.275  Volume: 399
  Hydrophobic surface: 594.271  Hydrophilic surface: 78.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.