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IBS-ZINC06623691

 MMsINC code: MMs01957556
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O3/c1-17-11-13-19(14-12-17)31-16-15-28-23-10-6-4-8-21(23)26(30,25(28)29)24-18(2)27-22-9-5-3-7-20(22)24/h3-14,27,30H,15-16H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.09067  SlogP: 4.75774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933439  Sterimol/B1: 4.33293  Sterimol/B2: 4.64336  Sterimol/B3: 5.26939
  Sterimol/B4: 6.78381  Sterimol/L: 18.7123 
 
 Surface and Volume Properties
  Accessible surface: 678.465  Positive charged surface: 415.994  Negative charged surface: 259.627  Volume: 406.375
  Hydrophobic surface: 607.006  Hydrophilic surface: 71.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.