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COMGENEX-ZINC04374476

 MMsINC code: MMs01133619
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9049 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: 0.135182  Sterimol/B1: 3.56315  Sterimol/B2: 5.51118  Sterimol/B3: 6.35005
  Sterimol/B4: 6.67506  Sterimol/L: 17.5223 
 
 Surface and Volume Properties
  Accessible surface: 689.362  Positive charged surface: 467.171  Negative charged surface: 222.191  Volume: 384.5
  Hydrophobic surface: 596.465  Hydrophilic surface: 92.897
 
 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.