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CHEMDIV-ZINC06797450

 MMsINC code: MMs01025956
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C23H22N4O4/c1-2-31-23(30)16-7-3-8-17(15-16)25-20(28)11-6-14-27-21-18(9-4-12-24-21)26-13-5-10-19(26)22(27)29/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.75957  SlogP: 3.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070729  Sterimol/B1: 2.77262  Sterimol/B2: 4.25674  Sterimol/B3: 5.26752
  Sterimol/B4: 8.64958  Sterimol/L: 19.0664 
 
 Surface and Volume Properties
  Accessible surface: 722.382  Positive charged surface: 453.243  Negative charged surface: 269.139  Volume: 391.25
  Hydrophobic surface: 549.493  Hydrophilic surface: 172.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.