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CHEMDIV-ZINC04733228

 MMsINC code: MMs00945692
Type: Neutral
Formula: C27H29N3O7
SMILES:   O(C)c1c(OC)cc(NC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc2)
cc1OC
InChI:   InChI=1/C27H29N3O7/c1-30-24(15-8-7-9-28-14-15)23(17-12-19(33-2)20(34-3)13-18(17)27(30)32)26(31)29-16-10-21(35-4)25(37-6)22(11-16)36-5/h7-14,23-24H,1-6H3,(H,29,31)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.543 g/mol  logS: -4.24154  SlogP: 3.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268915  Sterimol/B1: 1.969  Sterimol/B2: 5.51823  Sterimol/B3: 6.41878
  Sterimol/B4: 10.7751  Sterimol/L: 18.1172 
 
 Surface and Volume Properties
  Accessible surface: 793.104  Positive charged surface: 650.661  Negative charged surface: 142.443  Volume: 469.75
  Hydrophobic surface: 698.442  Hydrophilic surface: 94.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.