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ASINEX-ZINC04998849

 MMsINC code: MMs00427959
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NCc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O3/c1-17-5-7-21(8-6-17)28-16-19(14-22(28)29)24(31)27-12-9-18(10-13-27)23(30)26-15-20-4-2-3-11-25-20/h2-8,11,18-19H,9-10,12-16H2,1H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -2.95283  SlogP: 2.56432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408224  Sterimol/B1: 2.73271  Sterimol/B2: 4.0535  Sterimol/B3: 4.93766
  Sterimol/B4: 6.95657  Sterimol/L: 22.2073 
 
 Surface and Volume Properties
  Accessible surface: 734.317  Positive charged surface: 493.9  Negative charged surface: 240.418  Volume: 410.375
  Hydrophobic surface: 614.836  Hydrophilic surface: 119.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.