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COMGENEX-ZINC04514834

MMsINC code: MMs01144166

Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(CCC)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C23H26ClN3O2/c1-3-12-27(23(28)25-20-9-5-11-22(15-20)29-2)17-21-10-6-13-26(21)16-18-7-4-8-19(24)14-18/h4-11,13-15H,3,12,16-17H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -4.6618  SlogP: 6.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129327  Sterimol/B1: 2.07909  Sterimol/B2: 4.73761  Sterimol/B3: 6.31668
  Sterimol/B4: 10.0146  Sterimol/L: 17.9297 
 
 Surface and Volume Properties
  Accessible surface: 708.637  Positive charged surface: 418.59  Negative charged surface: 290.048  Volume: 401.25
  Hydrophobic surface: 624.944  Hydrophilic surface: 83.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.