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COMGENEX-ZINC06773595

 MMsINC code: MMs01205523
Type: Neutral
Formula: C21H25ClN4O2
SMILES:   Clc1cc2nc(nc(N(Cc3occc3)CCC(=O)NC(C)C)c2cc1)CC
InChI:   InChI=1/C21H25ClN4O2/c1-4-19-24-18-12-15(22)7-8-17(18)21(25-19)26(13-16-6-5-11-28-16)10-9-20(27)23-14(2)3/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.91 g/mol  logS: -5.52982  SlogP: 4.62627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208867  Sterimol/B1: 2.52478  Sterimol/B2: 3.64485  Sterimol/B3: 7.2075
  Sterimol/B4: 9.2393  Sterimol/L: 17.9182 
 
 Surface and Volume Properties
  Accessible surface: 688.614  Positive charged surface: 406.638  Negative charged surface: 278.265  Volume: 384.875
  Hydrophobic surface: 552.822  Hydrophilic surface: 135.792
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.