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COMGENEX-ZINC06774648

 MMsINC code: MMs01206715
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc2nc(nc(NCCC(=O)NCC(C)C)c2cc1)-c1ccccc1
InChI:   InChI=1/C21H23ClN4O/c1-14(2)13-24-19(27)10-11-23-21-17-9-8-16(22)12-18(17)25-20(26-21)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,27)(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -6.44733  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138922  Sterimol/B1: 2.33917  Sterimol/B2: 3.83147  Sterimol/B3: 6.46437
  Sterimol/B4: 7.92729  Sterimol/L: 18.4255 
 
 Surface and Volume Properties
  Accessible surface: 690.588  Positive charged surface: 399.388  Negative charged surface: 280.652  Volume: 370.875
  Hydrophobic surface: 560.957  Hydrophilic surface: 129.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.