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CHEMDIV-ZINC03621230

 MMsINC code: MMs00911592
Type: Neutral
Formula: C27H29N3O6
SMILES:   O(C)c1cc(ccc1OC)C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)Nc1nc(cc
c1)C
InChI:   InChI=1/C27H29N3O6/c1-15-8-7-9-23(28-15)29-26(31)24-17-13-21(35-5)22(36-6)14-18(17)27(32)30(2)25(24)16-10-11-19(33-3)20(12-16)34-4/h7-14,24-25H,1-6H3,(H,28,29,31)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.544 g/mol  logS: -4.81581  SlogP: 4.06912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306901  Sterimol/B1: 4.4955  Sterimol/B2: 5.19405  Sterimol/B3: 6.69313
  Sterimol/B4: 7.82907  Sterimol/L: 17.4766 
 
 Surface and Volume Properties
  Accessible surface: 758.487  Positive charged surface: 596.292  Negative charged surface: 162.195  Volume: 459.875
  Hydrophobic surface: 656.191  Hydrophilic surface: 102.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.