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CHEMDIV-ZINC00938494

 MMsINC code: MMs00859329
Type: Neutral
Formula: C29H29N3O4
SMILES:   O(CC(O)Cn1c2c(nc1)cccc2)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C
)cc1
InChI:   InChI=1/C29H29N3O4/c1-4-35-29(34)28-20(3)32(21-11-9-19(2)10-12-21)26-14-13-23(15-24(26)28)36-17-22(33)16-31-18-30-25-7-5-6-8-27(25)31/h5-15,18,22,33H,4,16-17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -6.84479  SlogP: 5.48004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573247  Sterimol/B1: 2.53806  Sterimol/B2: 3.68165  Sterimol/B3: 5.80858
  Sterimol/B4: 13.416  Sterimol/L: 21.3984 
 
 Surface and Volume Properties
  Accessible surface: 838.102  Positive charged surface: 518.481  Negative charged surface: 313.922  Volume: 474
  Hydrophobic surface: 709.308  Hydrophilic surface: 128.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.