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ASINEX-ZINC04042364

 MMsINC code: MMs00298039
Type: Tautomer
Formula: C26H36N2O3
SMILES:   O=C1C2C(N=C(C)C(C(OCCCCC)=O)C2c2ccc(N(C)C)cc2)=CC(C1)(C)C
InChI:   InChI=1/C26H36N2O3/c1-7-8-9-14-31-25(30)22-17(2)27-20-15-26(3,4)16-21(29)24(20)23(22)18-10-12-19(13-11-18)28(5)6/h10-13,15,22-24H,7-9,14,16H2,1-6H3/t22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -5.13059  SlogP: 5.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833188  Sterimol/B1: 4.10609  Sterimol/B2: 4.85874  Sterimol/B3: 5.46331
  Sterimol/B4: 6.96253  Sterimol/L: 20.5354 
 
 Surface and Volume Properties
  Accessible surface: 737.681  Positive charged surface: 554.879  Negative charged surface: 182.802  Volume: 438.375
  Hydrophobic surface: 617.26  Hydrophilic surface: 120.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00298038
ASINEX-ZINC04042364