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CHEMDIV-ZINC06940936

 MMsINC code: MMs01066116
Type: Neutral
Formula: C26H24N2O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-18(20-9-5-3-6-10-20)27-25(29)21-13-15-22(16-14-21)26-28-24(19(2)31-26)17-30-23-11-7-4-8-12-23/h3-16,18H,17H2,1-2H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -7.4109  SlogP: 6.08192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291661  Sterimol/B1: 2.18543  Sterimol/B2: 3.44108  Sterimol/B3: 4.03383
  Sterimol/B4: 9.17322  Sterimol/L: 21.4529 
 
 Surface and Volume Properties
  Accessible surface: 753.199  Positive charged surface: 425.21  Negative charged surface: 327.989  Volume: 410
  Hydrophobic surface: 662.571  Hydrophilic surface: 90.628
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.