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CHEMDIV-ZINC04765880

 MMsINC code: MMs00951016
Type: Neutral
Formula: C27H29N3O6
SMILES:   O(C)c1c(OC)cc(N2C(C(CCC2=O)C(=O)Nc2ncccc2)c2ccc(OC)cc2)cc1OC
InChI:   InChI=1/C27H29N3O6/c1-33-19-10-8-17(9-11-19)25-20(27(32)29-23-7-5-6-14-28-23)12-13-24(31)30(25)18-15-21(34-2)26(36-4)22(16-18)35-3/h5-11,14-16,20,25H,12-13H2,1-4H3,(H,28,29,32)/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.544 g/mol  logS: -4.48896  SlogP: 4.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211911  Sterimol/B1: 2.56511  Sterimol/B2: 3.93714  Sterimol/B3: 7.60985
  Sterimol/B4: 11.0177  Sterimol/L: 19.2747 
 
 Surface and Volume Properties
  Accessible surface: 768.174  Positive charged surface: 599.579  Negative charged surface: 168.595  Volume: 460.25
  Hydrophobic surface: 671.34  Hydrophilic surface: 96.834
 
 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.