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CHEMDIV-ZINC06745872

 MMsINC code: MMs01009040
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(CCn1c2c(nc1C(O)CC)cccc2)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C22H26N2O3/c1-4-8-16-11-12-20(21(15-16)26-3)27-14-13-24-18-10-7-6-9-17(18)23-22(24)19(25)5-2/h4,6-7,9-12,15,19,25H,1,5,8,13-14H2,2-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.19712  SlogP: 4.65767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107276  Sterimol/B1: 2.10226  Sterimol/B2: 3.74015  Sterimol/B3: 5.63969
  Sterimol/B4: 10.4766  Sterimol/L: 17.1916 
 
 Surface and Volume Properties
  Accessible surface: 689.375  Positive charged surface: 461.762  Negative charged surface: 227.613  Volume: 374.75
  Hydrophobic surface: 548.157  Hydrophilic surface: 141.218
 
 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.