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CHEMDIV-ZINC04790553

 MMsINC code: MMs00955872
Type: Neutral
Formula: C26H25N3O4
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)C(=O)c1c(cccc1)C3C(=O)NCc1cccnc1
InChI:   InChI=1/C26H25N3O4/c1-32-21-12-17-9-11-29-24(20(17)13-22(21)33-2)23(18-7-3-4-8-19(18)26(29)31)25(30)28-15-16-6-5-10-27-14-16/h3-8,10,12-14,23-24H,9,11,15H2,1-2H3,(H,28,30)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -4.21831  SlogP: 3.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120686  Sterimol/B1: 2.49598  Sterimol/B2: 2.80017  Sterimol/B3: 5.1876
  Sterimol/B4: 12.4003  Sterimol/L: 15.0642 
 
 Surface and Volume Properties
  Accessible surface: 675.462  Positive charged surface: 480.107  Negative charged surface: 195.355  Volume: 419.25
  Hydrophobic surface: 579.607  Hydrophilic surface: 95.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.