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CHEMDIV-ZINC06752600

 MMsINC code: MMs01015799
Type: Neutral
Formula: C24H28ClN3O
SMILES:   Clc1ccccc1Cn1c2c(nc1CCCNC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C24H28ClN3O/c25-20-12-5-4-11-19(20)17-28-22-14-7-6-13-21(22)27-23(28)15-8-16-26-24(29)18-9-2-1-3-10-18/h4-7,11-14,18H,1-3,8-10,15-17H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.961 g/mol  logS: -6.29649  SlogP: 5.63347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382889  Sterimol/B1: 2.37668  Sterimol/B2: 2.93231  Sterimol/B3: 4.22074
  Sterimol/B4: 10.1588  Sterimol/L: 18.7564 
 
 Surface and Volume Properties
  Accessible surface: 699.484  Positive charged surface: 447.056  Negative charged surface: 252.427  Volume: 403.875
  Hydrophobic surface: 629.731  Hydrophilic surface: 69.753
 
 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.