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CHEMDIV-ZINC05174194

 MMsINC code: MMs00993859
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c2c(nc1-c1ccccc1C)cc(NC(=O)c1cc(OCCC(C)C)ccc1)cc2
InChI:   InChI=1/C26H26N2O3/c1-17(2)13-14-30-21-9-6-8-19(15-21)25(29)27-20-11-12-24-23(16-20)28-26(31-24)22-10-5-4-7-18(22)3/h4-12,15-17H,13-14H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -8.75426  SlogP: 6.48042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119168  Sterimol/B1: 2.1508  Sterimol/B2: 2.50906  Sterimol/B3: 4.10278
  Sterimol/B4: 7.3557  Sterimol/L: 25.6472 
 
 Surface and Volume Properties
  Accessible surface: 760.012  Positive charged surface: 465.501  Negative charged surface: 294.511  Volume: 413.5
  Hydrophobic surface: 643.617  Hydrophilic surface: 116.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.