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CHEMBLOCK-ZINC03629135

 MMsINC code: MMs00539247
Type: Neutral
Formula: C24H31NO5
SMILES:   O1c2c(Nc3c1c(cc(c3)C(C)(C)C)C(C)(C)C)c(cc(OC)c2OC)C(OC)=O
InChI:   InChI=1/C24H31NO5/c1-23(2,3)13-10-15(24(4,5)6)19-16(11-13)25-18-14(22(26)29-9)12-17(27-7)20(28-8)21(18)30-19/h10-12,25H,1-9H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -7.76235  SlogP: 5.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623905  Sterimol/B1: 2.29399  Sterimol/B2: 5.12593  Sterimol/B3: 5.48164
  Sterimol/B4: 7.6381  Sterimol/L: 16.2079 
 
 Surface and Volume Properties
  Accessible surface: 674.374  Positive charged surface: 527.042  Negative charged surface: 147.333  Volume: 407.875
  Hydrophobic surface: 531.411  Hydrophilic surface: 142.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.