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CHEMDIV-ZINC04733703

 MMsINC code: MMs00945942
Type: Neutral
Formula: C28H29FN4O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc
2)cc1
InChI:   InChI=1/C28H29FN4O4/c1-31-26(18-5-4-10-30-17-18)25(21-15-23(36-2)24(37-3)16-22(21)27(31)34)28(35)33-13-11-32(12-14-33)20-8-6-19(29)7-9-20/h4-10,15-17,25-26H,11-14H2,1-3H3/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.562 g/mol  logS: -4.32612  SlogP: 3.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145019  Sterimol/B1: 2.20611  Sterimol/B2: 2.60925  Sterimol/B3: 7.8269
  Sterimol/B4: 10.4137  Sterimol/L: 20.4716 
 
 Surface and Volume Properties
  Accessible surface: 743.95  Positive charged surface: 544.224  Negative charged surface: 199.726  Volume: 467.375
  Hydrophobic surface: 666.179  Hydrophilic surface: 77.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.