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ENAMINE-ZINC05444658

 MMsINC code: MMs01613719
Type: Neutral
Formula: C20H22ClN7
SMILES:   Clc1nnc(N\N=C\c2c(nn(c2N2CCCCC2)-c2ccccc2)C)cc1
InChI:   InChI=1/C20H22ClN7/c1-15-17(14-22-24-19-11-10-18(21)23-25-19)20(27-12-6-3-7-13-27)28(26-15)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H,24,25)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.898 g/mol  logS: -4.55852  SlogP: 4.06042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486459  Sterimol/B1: 2.45279  Sterimol/B2: 3.33798  Sterimol/B3: 3.96789
  Sterimol/B4: 9.25244  Sterimol/L: 19.6108 
 
 Surface and Volume Properties
  Accessible surface: 666.208  Positive charged surface: 376.437  Negative charged surface: 289.771  Volume: 373.25
  Hydrophobic surface: 558.321  Hydrophilic surface: 107.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.