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CHEMDIV-ZINC06795963

 MMsINC code: MMs01025238
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1c2cccnc2N(CC(=O)Nc2cc(OC)c(OC)cc2)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H21N3O5/c1-29-17-11-10-16(13-19(17)30-2)25-20(27)14-26-22-18(9-6-12-24-22)31-21(23(26)28)15-7-4-3-5-8-15/h3-13,21H,14H2,1-2H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.59841  SlogP: 3.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091612  Sterimol/B1: 2.31172  Sterimol/B2: 3.31947  Sterimol/B3: 5.47677
  Sterimol/B4: 8.07395  Sterimol/L: 18.7387 
 
 Surface and Volume Properties
  Accessible surface: 690.86  Positive charged surface: 471.228  Negative charged surface: 219.632  Volume: 385.625
  Hydrophobic surface: 584.848  Hydrophilic surface: 106.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.