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PHARMEK-ZINC01271471

 MMsINC code: MMs02620138
Type: Neutral
Formula: C22H26ClN7O
SMILES:   Clc1cc(\N=C/2\NC(=NC(=N\2)N)CN2CCN(CC2)c2cc(OC)ccc2)ccc1C
InChI:   InChI=1/C22H26ClN7O/c1-15-6-7-16(12-19(15)23)25-22-27-20(26-21(24)28-22)14-29-8-10-30(11-9-29)17-4-3-5-18(13-17)31-2/h3-7,12-13H,8-11,14H2,1-2H3,(H3,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.951 g/mol  logS: -5.51153  SlogP: 2.78312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352217  Sterimol/B1: 3.18953  Sterimol/B2: 3.8196  Sterimol/B3: 4.24167
  Sterimol/B4: 7.17104  Sterimol/L: 21.9766 
 
 Surface and Volume Properties
  Accessible surface: 725.436  Positive charged surface: 498.741  Negative charged surface: 226.695  Volume: 411.375
  Hydrophobic surface: 578.67  Hydrophilic surface: 146.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02620139
PHARMEK-ZINC01271471