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COMGENEX-ZINC04590984

 MMsINC code: MMs01150659
Type: Neutral
Formula: C20H25ClN4O2
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H25ClN4O2/c21-15-8-6-7-14(13-15)18-23-19(27-24-18)17-11-4-5-12-25(17)20(26)22-16-9-2-1-3-10-16/h6-8,13,16-17H,1-5,9-12H2,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.899 g/mol  logS: -6.02467  SlogP: 5.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950422  Sterimol/B1: 2.60692  Sterimol/B2: 3.54808  Sterimol/B3: 5.67655
  Sterimol/B4: 9.65112  Sterimol/L: 15.8363 
 
 Surface and Volume Properties
  Accessible surface: 663.032  Positive charged surface: 425.695  Negative charged surface: 237.338  Volume: 364.375
  Hydrophobic surface: 610.045  Hydrophilic surface: 52.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.