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IBS-ZINC06623690

 MMsINC code: MMs01957555
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.603 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: 0.196996  Sterimol/B1: 3.18265  Sterimol/B2: 5.45127  Sterimol/B3: 5.48081
  Sterimol/B4: 8.43165  Sterimol/L: 14.6372 
 
 Surface and Volume Properties
  Accessible surface: 664.744  Positive charged surface: 407.556  Negative charged surface: 253.836  Volume: 403.5
  Hydrophobic surface: 586.326  Hydrophilic surface: 78.418
 
 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.