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IFLAB-ZINC04854484

 MMsINC code: MMs02066739
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1ccccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O3/c1-27-17-11-9-16(10-12-17)21-19-7-5-13-24(19)14-15-25(21)22(26)23-18-6-3-4-8-20(18)28-2/h3-13,21H,14-15H2,1-2H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.59775  SlogP: 4.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1749  Sterimol/B1: 2.29765  Sterimol/B2: 3.00764  Sterimol/B3: 5.52804
  Sterimol/B4: 11.0584  Sterimol/L: 14.0781 
 
 Surface and Volume Properties
  Accessible surface: 641.441  Positive charged surface: 446.353  Negative charged surface: 195.088  Volume: 365.75
  Hydrophobic surface: 577.378  Hydrophilic surface: 64.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.