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CHEMDIV-ZINC04788914

 MMsINC code: MMs00955127
Type: Neutral
Formula: C28H33N3O5
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC
OC
InChI:   InChI=1/C28H33N3O5/c1-5-35-23-12-11-19(17-24(23)36-6-2)13-14-29-27(32)21-18-31(15-16-34-4)28(33)26-25(21)20-9-7-8-10-22(20)30(26)3/h7-12,17-18H,5-6,13-16H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.588 g/mol  logS: -5.06617  SlogP: 4.13687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096907  Sterimol/B1: 2.47471  Sterimol/B2: 6.46036  Sterimol/B3: 7.58123
  Sterimol/B4: 8.48738  Sterimol/L: 20.6903 
 
 Surface and Volume Properties
  Accessible surface: 859.58  Positive charged surface: 636.245  Negative charged surface: 218.535  Volume: 482.25
  Hydrophobic surface: 748.085  Hydrophilic surface: 111.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.