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PUBCHEM-ZINC06524319

 MMsINC code: MMs03782405
Type: Neutral
Formula: C19H27ClN4O3
SMILES:   Clc1nc2n(cnc2c(NC2CCCCCCC2)c1)C1OC(CO)C(O)C1
InChI:   InChI=1/C19H27ClN4O3/c20-16-8-13(22-12-6-4-2-1-3-5-7-12)18-19(23-16)24(11-21-18)17-9-14(26)15(10-25)27-17/h8,11-12,14-15,17,25-26H,1-7,9-10H2,(H,22,23)/t14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.903 g/mol  logS: -4.99  SlogP: 3.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603713  Sterimol/B1: 3.42668  Sterimol/B2: 4.60363  Sterimol/B3: 4.62291
  Sterimol/B4: 5.03821  Sterimol/L: 17.8525 
 
 Surface and Volume Properties
  Accessible surface: 652.348  Positive charged surface: 448.803  Negative charged surface: 203.544  Volume: 362.375
  Hydrophobic surface: 489.059  Hydrophilic surface: 163.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.