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COMGENEX-ZINC06663681

 MMsINC code: MMs01176825
Type: Neutral
Formula: C24H26ClN3O2
SMILES:   Clc1nc2c(cc1CN(C(=O)Nc1ccc(OC)cc1)C1CCCCC1)cccc2
InChI:   InChI=1/C24H26ClN3O2/c1-30-21-13-11-19(12-14-21)26-24(29)28(20-8-3-2-4-9-20)16-18-15-17-7-5-6-10-22(17)27-23(18)25/h5-7,10-15,20H,2-4,8-9,16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.944 g/mol  logS: -6.24571  SlogP: 6.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955851  Sterimol/B1: 3.01874  Sterimol/B2: 3.49156  Sterimol/B3: 4.92707
  Sterimol/B4: 9.42514  Sterimol/L: 18.1117 
 
 Surface and Volume Properties
  Accessible surface: 668.76  Positive charged surface: 421.156  Negative charged surface: 244.086  Volume: 403.375
  Hydrophobic surface: 611.087  Hydrophilic surface: 57.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.