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CHEMBLOCK-ZINC01024969

 MMsINC code: MMs00510593
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N1CCCCC1)c1cnn(c1NC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-17-9-8-10-18(15-17)22(28)25-21-20(23(29)26-13-6-3-7-14-26)16-24-27(21)19-11-4-2-5-12-19/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.08825  SlogP: 4.05912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703953  Sterimol/B1: 3.34189  Sterimol/B2: 3.61859  Sterimol/B3: 4.33585
  Sterimol/B4: 8.83263  Sterimol/L: 16.3271 
 
 Surface and Volume Properties
  Accessible surface: 654.088  Positive charged surface: 420.696  Negative charged surface: 233.392  Volume: 379.625
  Hydrophobic surface: 594.689  Hydrophilic surface: 59.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.