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NIH-ZINC04144433

 MMsINC code: MMs02532806
Type: Neutral
Formula: C25H32N2O5
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)NCC(N1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H32N2O5/c1-29-21-8-4-19(5-9-21)24(27-12-15-30-16-13-27)17-26-25(28)20-6-10-22(11-7-20)32-18-23-3-2-14-31-23/h4-11,23-24H,2-3,12-18H2,1H3,(H,26,28)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.54 g/mol  logS: -4.28406  SlogP: 3.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671629  Sterimol/B1: 2.55297  Sterimol/B2: 3.67239  Sterimol/B3: 5.21642
  Sterimol/B4: 10.8889  Sterimol/L: 20.2653 
 
 Surface and Volume Properties
  Accessible surface: 772.05  Positive charged surface: 583.693  Negative charged surface: 188.358  Volume: 433.25
  Hydrophobic surface: 688.851  Hydrophilic surface: 83.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02532807
NIH-ZINC04144433