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NCID-ZINC01587174

 MMsINC code: MMs02243097
Type: Neutral
Formula: C23H23N3O7
SMILES:   O1c2cc(C(Nc3ncccn3)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)C)cc2OC1
InChI:   InChI=1/C23H23N3O7/c1-13(27)33-16-11-18-17(31-12-32-18)10-15(16)21(26-23-24-6-5-7-25-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-11,21H,12H2,1-4H3,(H,24,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.451 g/mol  logS: -4.6815  SlogP: 3.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430343  Sterimol/B1: 2.10007  Sterimol/B2: 3.91543  Sterimol/B3: 7.78512
  Sterimol/B4: 9.96863  Sterimol/L: 15.4251 
 
 Surface and Volume Properties
  Accessible surface: 702.759  Positive charged surface: 546.77  Negative charged surface: 155.989  Volume: 411
  Hydrophobic surface: 579.539  Hydrophilic surface: 123.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.