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CHEMDIV-ZINC06797509

 MMsINC code: MMs01026004
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C23H24N4O2/c1-15-13-16(2)21(17(3)14-15)25-20(28)9-6-12-27-22-18(7-4-10-24-22)26-11-5-8-19(26)23(27)29/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.84549  SlogP: 4.17666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758538  Sterimol/B1: 2.23514  Sterimol/B2: 4.41884  Sterimol/B3: 6.03493
  Sterimol/B4: 6.26754  Sterimol/L: 18.8788 
 
 Surface and Volume Properties
  Accessible surface: 673.467  Positive charged surface: 417.138  Negative charged surface: 256.328  Volume: 381
  Hydrophobic surface: 577.584  Hydrophilic surface: 95.883
 
 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.