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ASINEX-ZINC01365234

 MMsINC code: MMs00248475
Type: Neutral
Formula: C23H24N4O3
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)CC)C
InChI:   InChI=1/C23H24N4O3/c1-3-26-14-19(20(28)18-11-6-15(2)24-21(18)26)22(29)25-17-9-7-16(8-10-17)23(30)27-12-4-5-13-27/h6-11,14H,3-5,12-13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.33087  SlogP: 3.17122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458307  Sterimol/B1: 2.42476  Sterimol/B2: 2.57448  Sterimol/B3: 5.68641
  Sterimol/B4: 7.56691  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 691.746  Positive charged surface: 461.282  Negative charged surface: 230.463  Volume: 387
  Hydrophobic surface: 552.737  Hydrophilic surface: 139.009
 
 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.