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COMGENEX-ZINC04374474

 MMsINC code: MMs01133618
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1cccc(C)c1C)C
InChI:   InChI=1/C22H26N4O3/c1-14-8-7-11-18(15(14)2)25-22(28)23-16(3)20-24-19-10-6-5-9-17(19)21(27)26(20)12-13-29-4/h5-11,16H,12-13H2,1-4H3,(H2,23,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.02735  SlogP: 3.64584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783148  Sterimol/B1: 3.28706  Sterimol/B2: 4.2888  Sterimol/B3: 5.39911
  Sterimol/B4: 7.57321  Sterimol/L: 18.646 
 
 Surface and Volume Properties
  Accessible surface: 679.108  Positive charged surface: 461.14  Negative charged surface: 217.968  Volume: 388
  Hydrophobic surface: 588.717  Hydrophilic surface: 90.391
 
 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.