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CHEMDIV-ZINC04787936

 MMsINC code: MMs00954540
Type: Neutral
Formula: C22H23N3O4
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(=O)N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C22H23N3O4/c1-27-17-9-7-16(8-10-17)21-15-18(23-29-21)22(26)25-13-11-24(12-14-25)19-5-3-4-6-20(19)28-2/h3-10,15H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.59082  SlogP: 3.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526937  Sterimol/B1: 3.77893  Sterimol/B2: 4.20425  Sterimol/B3: 5.10174
  Sterimol/B4: 5.10754  Sterimol/L: 21.5835 
 
 Surface and Volume Properties
  Accessible surface: 686.889  Positive charged surface: 482.43  Negative charged surface: 204.459  Volume: 373.875
  Hydrophobic surface: 605.613  Hydrophilic surface: 81.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.