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NCID-ZINC04822444

 MMsINC code: MMs02409637
Type: Neutral
Formula: C19H24Cl2N6O
SMILES:   ClCC(N(Cc1cc(Nc2ncnc3[nH]cnc23)ccc1OCC)CCCl)C
InChI:   InChI=1/C19H24Cl2N6O/c1-3-28-16-5-4-15(8-14(16)10-27(7-6-20)13(2)9-21)26-19-17-18(23-11-22-17)24-12-25-19/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3,(H2,22,23,24,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.348 g/mol  logS: -5.51033  SlogP: 4.4297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937563  Sterimol/B1: 2.51265  Sterimol/B2: 3.57076  Sterimol/B3: 4.55788
  Sterimol/B4: 9.61557  Sterimol/L: 18.0035 
 
 Surface and Volume Properties
  Accessible surface: 663.314  Positive charged surface: 445.893  Negative charged surface: 217.421  Volume: 382.75
  Hydrophobic surface: 377.95  Hydrophilic surface: 285.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02409638
NCID-ZINC04822444