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ASINEX-ZINC01351579

 MMsINC code: MMs00243103
Type: Neutral
Formula: C24H31N3O3
SMILES:   o1nc(C)c(C(=O)N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C)C2CC2)c1C
InChI:   InChI=1/C24H31N3O3/c1-15-9-11-18(12-10-15)22(23(28)25-19-7-5-4-6-8-19)27(20-13-14-20)24(29)21-16(2)26-30-17(21)3/h9-12,19-20,22H,4-8,13-14H2,1-3H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.13606  SlogP: 4.49016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155938  Sterimol/B1: 2.06506  Sterimol/B2: 4.07271  Sterimol/B3: 4.66981
  Sterimol/B4: 11.2822  Sterimol/L: 15.4368 
 
 Surface and Volume Properties
  Accessible surface: 677.449  Positive charged surface: 449.257  Negative charged surface: 228.191  Volume: 410.125
  Hydrophobic surface: 602.11  Hydrophilic surface: 75.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.