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COMGENEX-ZINC04358492

 MMsINC code: MMs01132528
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(NCCc1ncccc1)C
InChI:   InChI=1/C22H26N4O3/c1-16(23-14-12-17-8-5-6-13-24-17)21-25-19-10-4-3-9-18(19)22(28)26(21)15-7-11-20(27)29-2/h3-6,8-10,13,16,23H,7,11-12,14-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.39562  SlogP: 2.74137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111448  Sterimol/B1: 2.17088  Sterimol/B2: 2.9495  Sterimol/B3: 6.23733
  Sterimol/B4: 10.4662  Sterimol/L: 18.3485 
 
 Surface and Volume Properties
  Accessible surface: 706.099  Positive charged surface: 479.293  Negative charged surface: 226.806  Volume: 387.5
  Hydrophobic surface: 589.746  Hydrophilic surface: 116.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.