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COMGENEX-ZINC06800818

 MMsINC code: MMs01210117
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(ccc1)-c1nc(on1)CCN(C(C)c1ccccc1)C(=O)CC(C)(C)C
InChI:   InChI=1/C24H28ClN3O2/c1-17(18-9-6-5-7-10-18)28(22(29)16-24(2,3)4)14-13-21-26-23(27-30-21)19-11-8-12-20(25)15-19/h5-12,15,17H,13-14,16H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -7.86953  SlogP: 6.05397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661675  Sterimol/B1: 2.12823  Sterimol/B2: 3.8547  Sterimol/B3: 5.80071
  Sterimol/B4: 7.52513  Sterimol/L: 18.8437 
 
 Surface and Volume Properties
  Accessible surface: 710.659  Positive charged surface: 391.111  Negative charged surface: 319.548  Volume: 416.875
  Hydrophobic surface: 589.22  Hydrophilic surface: 121.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.