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CHEMDIV-ZINC04176446

 MMsINC code: MMs00930806
Type: Neutral
Formula: C25H29N3O5
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N1CCC(CC1)C(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C25H29N3O5/c1-32-19-7-3-16(4-8-19)23-21(25(31)27-13-11-17(12-14-27)24(26)30)15-22(29)28(23)18-5-9-20(33-2)10-6-18/h3-10,17,21,23H,11-15H2,1-2H3,(H2,26,30)/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.523 g/mol  logS: -3.79088  SlogP: 2.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110248  Sterimol/B1: 2.3467  Sterimol/B2: 3.52316  Sterimol/B3: 4.97093
  Sterimol/B4: 11.6371  Sterimol/L: 17.9488 
 
 Surface and Volume Properties
  Accessible surface: 724.489  Positive charged surface: 513.696  Negative charged surface: 210.794  Volume: 424.875
  Hydrophobic surface: 550.421  Hydrophilic surface: 174.068
 
 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.