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CHEMDIV-ZINC06738015

 MMsINC code: MMs01006297
Type: Neutral
Formula: C22H21N3O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCC(=O)CC1
InChI:   InChI=1/C22H21N3O4/c1-28-11-8-23-16-12-17(25-9-6-13(26)7-10-25)20-19-18(16)21(27)14-4-2-3-5-15(14)22(19)29-24-20/h2-5,12,23H,6-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.81094  SlogP: 3.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648884  Sterimol/B1: 2.22031  Sterimol/B2: 3.00863  Sterimol/B3: 4.18652
  Sterimol/B4: 11.9911  Sterimol/L: 16.9208 
 
 Surface and Volume Properties
  Accessible surface: 638.99  Positive charged surface: 436.147  Negative charged surface: 197.468  Volume: 361
  Hydrophobic surface: 505.883  Hydrophilic surface: 133.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.