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CHEMDIV-ZINC06752605

 MMsINC code: MMs01015802
Type: Neutral
Formula: C24H28ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1CCCNC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C24H28ClN3O/c25-20-14-12-18(13-15-20)17-28-22-10-5-4-9-21(22)27-23(28)11-6-16-26-24(29)19-7-2-1-3-8-19/h4-5,9-10,12-15,19H,1-3,6-8,11,16-17H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6768 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: 0.0682529  Sterimol/B1: 2.32128  Sterimol/B2: 3.78146  Sterimol/B3: 4.49907
  Sterimol/B4: 11.0692  Sterimol/L: 17.9952 
 
 Surface and Volume Properties
  Accessible surface: 721.031  Positive charged surface: 439.759  Negative charged surface: 281.272  Volume: 407.375
  Hydrophobic surface: 648.962  Hydrophilic surface: 72.069
 
 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.