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PUBCHEM-ZINC06524311

 MMsINC code: MMs03782398
Type: Neutral
Formula: C19H27ClN4O2
SMILES:   Clc1nc2n(cnc2c(NC2CCCCCCC2)c1)C1OC(CC1)CO
InChI:   InChI=1/C19H27ClN4O2/c20-16-10-15(22-13-6-4-2-1-3-5-7-13)18-19(23-16)24(12-21-18)17-9-8-14(11-25)26-17/h10,12-14,17,25H,1-9,11H2,(H,22,23)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.904 g/mol  logS: -5.39431  SlogP: 4.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491282  Sterimol/B1: 3.29895  Sterimol/B2: 4.3201  Sterimol/B3: 4.55447
  Sterimol/B4: 5.26676  Sterimol/L: 17.9664 
 
 Surface and Volume Properties
  Accessible surface: 635.007  Positive charged surface: 445.342  Negative charged surface: 189.664  Volume: 355.25
  Hydrophobic surface: 517.833  Hydrophilic surface: 117.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.