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COMGENEX-ZINC06734557

 MMsINC code: MMs01197221
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H26N4O3/c1-14-9-10-17(13-15(14)2)24-22(28)23-16(3)20-25-19-8-6-5-7-18(19)21(27)26(20)11-12-29-4/h5-10,13,16H,11-12H2,1-4H3,(H2,23,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.3408  SlogP: 3.64584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591834  Sterimol/B1: 3.80134  Sterimol/B2: 4.57682  Sterimol/B3: 5.691
  Sterimol/B4: 5.91869  Sterimol/L: 19.0363 
 
 Surface and Volume Properties
  Accessible surface: 686.851  Positive charged surface: 465.949  Negative charged surface: 220.902  Volume: 388.375
  Hydrophobic surface: 587.091  Hydrophilic surface: 99.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.