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PUBCHEM-ZINC00872857

 MMsINC code: MMs02740176
Type: Neutral
Formula: C26H25ClN4O3
SMILES:   Clc1ccccc1OCCn1cc(c2c1cccc2)\C=C(/C(=O)N1CCC(CC1)C(=O)N)\C#N
InChI:   InChI=1/C26H25ClN4O3/c27-22-6-2-4-8-24(22)34-14-13-31-17-20(21-5-1-3-7-23(21)31)15-19(16-28)26(33)30-11-9-18(10-12-30)25(29)32/h1-8,15,17-18H,9-14H2,(H2,29,32)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.964 g/mol  logS: -5.66814  SlogP: 4.27098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247399  Sterimol/B1: 2.28671  Sterimol/B2: 2.37124  Sterimol/B3: 7.18223
  Sterimol/B4: 11.8688  Sterimol/L: 17.0136 
 
 Surface and Volume Properties
  Accessible surface: 734.339  Positive charged surface: 390.671  Negative charged surface: 340.595  Volume: 444.875
  Hydrophobic surface: 529.074  Hydrophilic surface: 205.265
 
 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.