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CHEMDIV-ZINC04787943

 MMsINC code: MMs00954547
Type: Neutral
Formula: C22H23N3O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C22H23N3O4/c1-27-17-7-5-6-16(14-17)21-15-18(23-29-21)22(26)25-12-10-24(11-13-25)19-8-3-4-9-20(19)28-2/h3-9,14-15H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.103 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: 0.054081  Sterimol/B1: 2.47745  Sterimol/B2: 4.46037  Sterimol/B3: 5.30463
  Sterimol/B4: 7.4592  Sterimol/L: 20.1077 
 
 Surface and Volume Properties
  Accessible surface: 684.495  Positive charged surface: 481.846  Negative charged surface: 202.65  Volume: 373.875
  Hydrophobic surface: 603.062  Hydrophilic surface: 81.433
 
 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.